REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w7y_1_B DATA FIRST_RESID 38 DATA SEQUENCE EVLEFYHGYH HSEDEWPVAK TXRDLYDKFA EEHSGVEFKP TPVNGDLKDI DATA SEQUENCE XNNKVASGEF PDVIDLAGNA VSLAAIEQKL VLDLKPYIDS NKLEKNVGLN DATA SEQUENCE YKQNQKDGKI YTVHEQLFTX GLWYNKDIFA KAGAKTPDQW NTWDDFTQAX DATA SEQUENCE ASIRKQDGVY AFGAGEPSIR LFNTVLGTTE NGRKLLDKPL TKEGIESKEF DATA SEQUENCE ADALKXVXKE IQANGSKNAG GDANAYSKDF QEGKSAVFFN GVWASGEXSK DATA SEQUENCE NPSLAPGIYP AGVAISSSGG GITISSKXSE AKQKLALEFL KYXTSDDVQK DATA SEQUENCE VIFEKVGANP SNENVNVKEL SEKSSEATTK ILGQAITQVK NAKAVVPTVS DATA SEQUENCE DVWGGDVHTA IINALTESAA ENVDVDQKVK STQDVLKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.608 176.600 0.013 0.000 1.382 38 E CA 0.000 56.409 56.400 0.015 0.000 0.976 38 E CB 0.000 29.712 29.700 0.020 0.000 0.812 39 V N 2.597 122.513 119.914 0.003 0.000 2.487 39 V HA 0.364 4.484 4.120 0.000 0.000 0.298 39 V C -0.697 175.382 176.094 -0.025 0.000 1.028 39 V CA -0.742 61.550 62.300 -0.014 0.000 0.860 39 V CB 1.528 33.331 31.823 -0.033 0.000 0.991 39 V HN 0.510 nan 8.190 nan 0.000 0.427 40 L N 5.878 127.081 121.223 -0.033 0.000 2.259 40 L HA 0.459 4.799 4.340 0.000 0.000 0.288 40 L C 0.570 177.316 176.870 -0.207 0.000 1.051 40 L CA 0.099 54.908 54.840 -0.052 0.000 0.824 40 L CB 0.887 42.970 42.059 0.041 0.000 1.206 40 L HN 0.819 nan 8.230 nan 0.000 0.429 41 E N 4.145 124.230 120.200 -0.192 0.000 2.223 41 E HA 0.179 4.529 4.350 0.000 0.000 0.282 41 E C -1.245 175.114 176.600 -0.401 0.000 1.046 41 E CA -0.480 55.702 56.400 -0.363 0.000 0.857 41 E CB 0.845 30.360 29.700 -0.309 0.000 1.055 41 E HN 0.476 nan 8.360 nan 0.000 0.409 42 F N 4.682 124.165 119.950 -0.778 0.000 2.403 42 F HA 0.349 4.876 4.527 0.000 0.000 0.355 42 F C -1.747 173.738 175.800 -0.525 0.000 1.119 42 F CA -1.394 56.239 58.000 -0.612 0.000 1.007 42 F CB 0.621 39.117 39.000 -0.839 0.000 1.194 42 F HN 0.382 nan 8.300 nan 0.000 0.443 43 Y N 6.489 126.441 120.300 -0.579 0.000 2.326 43 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 43 Y C 0.482 175.949 175.900 -0.721 0.000 1.023 43 Y CA -0.328 57.417 58.100 -0.591 0.000 1.143 43 Y CB 0.670 38.935 38.460 -0.325 0.000 1.183 43 Y HN 0.616 nan 8.280 nan 0.000 0.485 44 H N -0.556 118.218 119.070 -0.494 0.000 2.977 44 H HA 0.533 5.089 4.556 0.000 0.000 0.350 44 H C -0.139 175.173 175.328 -0.027 0.000 1.238 44 H CA -1.165 54.733 56.048 -0.250 0.000 1.124 44 H CB 1.757 31.399 29.762 -0.199 0.000 1.866 44 H HN 0.712 nan 8.280 nan 0.000 0.550 45 G N 0.344 109.182 108.800 0.064 0.000 3.434 45 G HA2 0.092 4.052 3.960 0.000 0.000 0.258 45 G HA3 0.092 4.052 3.960 0.000 0.000 0.258 45 G C -0.750 174.238 174.900 0.147 0.000 1.128 45 G CA -0.236 44.894 45.100 0.051 0.000 0.792 45 G HN 0.403 nan 8.290 nan 0.000 0.539 46 Y N 1.590 122.260 120.300 0.615 0.000 2.724 46 Y HA 0.255 4.806 4.550 0.000 0.000 0.332 46 Y C 1.411 177.572 175.900 0.435 0.000 1.276 46 Y CA -0.842 57.599 58.100 0.567 0.000 1.597 46 Y CB -0.182 38.568 38.460 0.484 0.000 1.584 46 Y HN 0.508 nan 8.280 nan 0.000 0.478 47 H N -2.963 116.335 119.070 0.380 0.000 2.622 47 H HA 0.193 4.749 4.556 0.000 0.000 0.269 47 H C 0.080 175.493 175.328 0.141 0.000 0.977 47 H CA -0.246 55.890 56.048 0.147 0.000 1.179 47 H CB -0.166 29.567 29.762 -0.048 0.000 1.458 47 H HN 0.377 nan 8.280 nan 0.000 0.531 48 H N 1.803 120.849 119.070 -0.039 0.000 2.848 48 H HA 0.101 4.657 4.556 0.000 0.000 0.341 48 H C 0.499 175.924 175.328 0.160 0.000 1.060 48 H CA 0.414 56.520 56.048 0.097 0.000 1.444 48 H CB 0.945 30.824 29.762 0.194 0.000 1.446 48 H HN 0.496 nan 8.280 nan 0.000 0.583 49 S N 1.648 117.504 115.700 0.260 0.000 2.572 49 S HA -0.053 4.417 4.470 0.000 0.000 0.279 49 S C 1.228 175.936 174.600 0.180 0.000 1.341 49 S CA -0.441 57.870 58.200 0.185 0.000 1.043 49 S CB 0.754 64.042 63.200 0.146 0.000 0.887 49 S HN 0.806 nan 8.310 nan 0.000 0.516 50 E N 0.802 121.073 120.200 0.118 0.000 2.401 50 E HA -0.192 4.158 4.350 0.000 0.000 0.199 50 E C 0.279 176.930 176.600 0.086 0.000 1.023 50 E CA 1.114 57.562 56.400 0.079 0.000 0.859 50 E CB -0.264 29.458 29.700 0.036 0.000 0.780 50 E HN 0.671 nan 8.360 nan 0.000 0.523 51 D N 1.303 121.762 120.400 0.099 0.000 2.289 51 D HA -0.099 4.541 4.640 0.000 0.000 0.207 51 D C 1.800 178.173 176.300 0.121 0.000 0.966 51 D CA 1.142 55.197 54.000 0.092 0.000 0.868 51 D CB 0.123 40.967 40.800 0.074 0.000 0.943 51 D HN 0.649 nan 8.370 nan 0.000 0.514 52 E N -1.789 118.515 120.200 0.172 0.000 2.251 52 E HA -0.042 4.308 4.350 0.000 0.000 0.194 52 E C 0.061 176.840 176.600 0.298 0.000 0.964 52 E CA 0.032 56.557 56.400 0.209 0.000 0.868 52 E CB 0.313 30.152 29.700 0.230 0.000 0.828 52 E HN 0.056 nan 8.360 nan 0.000 0.481 53 W N 1.441 122.772 121.300 0.052 0.000 2.725 53 W HA 0.369 5.029 4.660 0.000 0.000 0.305 53 W C -2.811 173.707 176.519 -0.002 0.000 1.045 53 W CA -2.549 54.777 57.345 -0.031 0.000 1.202 53 W CB 1.743 31.059 29.460 -0.241 0.000 1.083 53 W HN -0.144 nan 8.180 nan 0.000 0.343 54 P HA -0.201 nan 4.420 nan 0.000 0.219 54 P C 1.644 178.733 177.300 -0.353 0.000 1.146 54 P CA 1.506 64.519 63.100 -0.146 0.000 0.808 54 P CB 0.395 32.039 31.700 -0.093 0.000 0.779 55 V N 0.205 119.676 119.914 -0.737 0.000 2.392 55 V HA -0.281 3.839 4.120 0.000 0.000 0.249 55 V C 2.471 178.081 176.094 -0.807 0.000 1.059 55 V CA 2.205 63.948 62.300 -0.927 0.000 1.051 55 V CB -1.667 29.251 31.823 -1.509 0.000 0.658 55 V HN 0.133 nan 8.190 nan 0.000 0.455 56 A N -0.582 121.833 122.820 -0.675 0.000 1.902 56 A HA -0.246 4.075 4.320 0.000 0.000 0.217 56 A C 2.373 179.876 177.584 -0.136 0.000 1.181 56 A CA 1.977 53.913 52.037 -0.169 0.000 0.623 56 A CB -0.500 18.667 19.000 0.279 0.000 0.818 56 A HN 0.378 nan 8.150 nan 0.000 0.443 57 K N -0.072 120.259 120.400 -0.115 0.000 2.057 57 K HA -0.075 4.245 4.320 0.000 0.000 0.207 57 K C 0.772 177.279 176.600 -0.156 0.000 1.049 57 K CA 1.336 57.578 56.287 -0.075 0.000 0.931 57 K CB -0.774 31.701 32.500 -0.042 0.000 0.714 57 K HN 0.496 nan 8.250 nan 0.000 0.440 61 D N 1.475 121.814 120.400 -0.102 0.000 2.144 61 D HA -0.074 4.566 4.640 0.000 0.000 0.200 61 D C 1.722 178.031 176.300 0.014 0.000 0.978 61 D CA 1.047 55.033 54.000 -0.023 0.000 0.833 61 D CB 0.181 40.955 40.800 -0.044 0.000 0.961 61 D HN -0.018 nan 8.370 nan 0.000 0.470 62 L N 0.382 121.554 121.223 -0.086 0.000 2.042 62 L HA -0.189 4.151 4.340 0.000 0.000 0.210 62 L C 2.116 179.179 176.870 0.321 0.000 1.076 62 L CA 1.419 56.292 54.840 0.056 0.000 0.749 62 L CB -0.908 41.070 42.059 -0.135 0.000 0.893 62 L HN 0.101 nan 8.230 nan 0.000 0.432 63 Y N 0.045 120.525 120.300 0.300 0.000 2.153 63 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 63 Y C 2.352 178.470 175.900 0.363 0.000 1.127 63 Y CA 0.855 59.196 58.100 0.401 0.000 1.131 63 Y CB -1.312 37.427 38.460 0.465 0.000 0.995 63 Y HN 0.435 nan 8.280 nan 0.000 0.505 64 D N 0.094 120.760 120.400 0.445 0.000 2.363 64 D HA -0.089 4.551 4.640 0.000 0.000 0.220 64 D C 1.670 178.096 176.300 0.211 0.000 0.994 64 D CA 0.672 54.870 54.000 0.329 0.000 0.890 64 D CB -0.408 40.542 40.800 0.250 0.000 0.906 64 D HN 0.373 nan 8.370 nan 0.000 0.530 65 K N -0.290 120.228 120.400 0.196 0.000 2.167 65 K HA -0.105 4.215 4.320 0.000 0.000 0.203 65 K C 1.721 178.346 176.600 0.042 0.000 1.052 65 K CA 0.398 56.762 56.287 0.128 0.000 0.956 65 K CB -0.354 32.248 32.500 0.171 0.000 0.735 65 K HN 0.150 nan 8.250 nan 0.000 0.451 66 F N 1.518 121.351 119.950 -0.195 0.000 2.146 66 F HA -0.070 4.457 4.527 0.000 0.000 0.298 66 F C 2.019 177.712 175.800 -0.177 0.000 1.096 66 F CA 1.456 59.165 58.000 -0.485 0.000 1.275 66 F CB -0.341 38.128 39.000 -0.884 0.000 1.008 66 F HN 0.101 nan 8.300 nan 0.000 0.480 67 A N 0.168 123.036 122.820 0.080 0.000 1.908 67 A HA -0.183 4.138 4.320 0.000 0.000 0.218 67 A C 2.111 179.701 177.584 0.010 0.000 1.181 67 A CA 1.852 53.977 52.037 0.146 0.000 0.627 67 A CB -0.721 18.489 19.000 0.351 0.000 0.818 67 A HN 0.448 nan 8.150 nan 0.000 0.445 68 E N -0.468 119.728 120.200 -0.006 0.000 2.208 68 E HA -0.142 4.208 4.350 0.000 0.000 0.193 68 E C 1.789 178.313 176.600 -0.127 0.000 0.988 68 E CA 0.943 57.320 56.400 -0.037 0.000 0.828 68 E CB -0.273 29.423 29.700 -0.006 0.000 0.763 68 E HN 0.826 nan 8.360 nan 0.000 0.478 69 E N -0.153 119.907 120.200 -0.232 0.000 2.268 69 E HA -0.098 4.252 4.350 0.000 0.000 0.195 69 E C 0.103 176.313 176.600 -0.650 0.000 0.995 69 E CA 0.561 56.712 56.400 -0.415 0.000 0.836 69 E CB 0.268 29.662 29.700 -0.511 0.000 0.763 69 E HN 0.226 nan 8.360 nan 0.000 0.491 70 H N -1.192 117.665 119.070 -0.356 0.000 2.622 70 H HA 0.269 4.825 4.556 0.000 0.000 0.363 70 H C 0.006 175.243 175.328 -0.152 0.000 1.151 70 H CA -0.194 55.677 56.048 -0.296 0.000 1.184 70 H CB 1.947 31.429 29.762 -0.466 0.000 1.643 70 H HN 0.013 nan 8.280 nan 0.000 0.531 71 S N 0.198 115.908 115.700 0.018 0.000 3.880 71 S HA -0.190 4.281 4.470 0.000 0.000 0.639 71 S C 1.431 176.048 174.600 0.028 0.000 1.856 71 S CA 0.431 58.647 58.200 0.028 0.000 2.023 71 S CB -1.176 62.054 63.200 0.051 0.000 0.328 71 S HN 1.052 nan 8.310 nan 0.000 1.793 72 G N -0.219 108.597 108.800 0.028 0.000 2.776 72 G HA2 0.352 4.312 3.960 0.000 0.000 0.209 72 G HA3 0.352 4.312 3.960 0.000 0.000 0.209 72 G C 0.161 175.078 174.900 0.028 0.000 1.145 72 G CA 1.080 46.195 45.100 0.025 0.000 0.791 72 G HN 0.921 nan 8.290 nan 0.000 0.530 73 V N 0.585 120.520 119.914 0.035 0.000 2.531 73 V HA 0.366 4.486 4.120 0.000 0.000 0.301 73 V C -0.411 175.717 176.094 0.056 0.000 1.034 73 V CA -1.176 61.148 62.300 0.040 0.000 0.865 73 V CB 1.820 33.669 31.823 0.042 0.000 0.995 73 V HN 0.504 nan 8.190 nan 0.000 0.424 74 E N 4.215 124.449 120.200 0.056 0.000 2.231 74 E HA 0.530 4.880 4.350 0.000 0.000 0.277 74 E C -1.280 175.390 176.600 0.116 0.000 0.999 74 E CA -0.626 55.822 56.400 0.080 0.000 0.827 74 E CB 1.832 31.562 29.700 0.050 0.000 1.101 74 E HN 0.449 nan 8.360 nan 0.000 0.393 75 F N 3.005 122.957 119.950 0.002 0.000 2.411 75 F HA 0.369 4.896 4.527 0.000 0.000 0.350 75 F C -0.457 175.342 175.800 -0.001 0.000 1.114 75 F CA -0.612 57.390 58.000 0.003 0.000 1.135 75 F CB 1.181 40.239 39.000 0.096 0.000 1.120 75 F HN 0.433 nan 8.300 nan 0.000 0.495 76 K N 8.426 128.472 120.400 -0.590 0.000 2.575 76 K HA 0.487 4.807 4.320 0.000 0.000 0.236 76 K C -3.025 173.227 176.600 -0.580 0.000 0.976 76 K CA -2.607 53.428 56.287 -0.420 0.000 0.985 76 K CB 1.034 33.377 32.500 -0.262 0.000 1.198 76 K HN 0.161 nan 8.250 nan 0.000 0.464 77 P HA 0.204 nan 4.420 nan 0.000 0.281 77 P C -1.067 176.153 177.300 -0.134 0.000 1.252 77 P CA -0.397 62.622 63.100 -0.136 0.000 0.778 77 P CB 1.222 33.094 31.700 0.286 0.000 0.895 78 T N 5.239 119.583 114.554 -0.351 0.000 2.864 78 T HA 0.390 4.741 4.350 0.000 0.000 0.310 78 T C -2.633 171.769 174.700 -0.497 0.000 1.040 78 T CA -1.738 60.145 62.100 -0.362 0.000 0.977 78 T CB 0.749 69.312 68.868 -0.508 0.000 0.976 78 T HN 0.170 nan 8.240 nan 0.000 0.459 79 P HA 0.270 nan 4.420 nan 0.000 0.276 79 P C -0.660 176.509 177.300 -0.217 0.000 1.243 79 P CA -0.406 62.400 63.100 -0.490 0.000 0.768 79 P CB 0.568 32.250 31.700 -0.031 0.000 0.856 80 V N 4.805 124.601 119.914 -0.197 0.000 2.350 80 V HA 0.217 4.338 4.120 0.000 0.000 0.276 80 V C 0.653 176.667 176.094 -0.134 0.000 1.028 80 V CA -0.469 61.761 62.300 -0.115 0.000 0.860 80 V CB 0.791 32.554 31.823 -0.099 0.000 0.990 80 V HN 0.543 nan 8.190 nan 0.000 0.453 81 N N 4.177 122.725 118.700 -0.254 0.000 2.469 81 N HA 0.553 5.293 4.740 0.000 0.000 0.239 81 N C 0.266 175.601 175.510 -0.293 0.000 1.053 81 N CA 0.689 53.434 53.050 -0.510 0.000 0.937 81 N CB 0.718 38.906 38.487 -0.497 0.000 1.163 81 N HN 0.988 nan 8.380 nan 0.000 0.509 82 G N 2.333 110.994 108.800 -0.231 0.000 2.280 82 G HA2 -0.183 3.777 3.960 0.000 0.000 0.277 82 G HA3 -0.183 3.777 3.960 0.000 0.000 0.277 82 G C -1.506 173.352 174.900 -0.070 0.000 1.288 82 G CA -0.854 44.173 45.100 -0.122 0.000 1.075 82 G HN 0.495 nan 8.290 nan 0.000 0.480 83 D N 0.680 121.044 120.400 -0.060 0.000 2.343 83 D HA 0.380 5.020 4.640 0.000 0.000 0.255 83 D C 1.772 178.030 176.300 -0.070 0.000 1.187 83 D CA -0.195 53.779 54.000 -0.044 0.000 0.875 83 D CB 1.273 42.052 40.800 -0.035 0.000 1.136 83 D HN 0.337 nan 8.370 nan 0.000 0.469 84 L N 3.583 124.772 121.223 -0.057 0.000 2.217 84 L HA -0.099 4.241 4.340 0.000 0.000 0.211 84 L C 2.301 179.109 176.870 -0.104 0.000 1.107 84 L CA 0.784 55.574 54.840 -0.083 0.000 0.783 84 L CB -0.015 42.015 42.059 -0.049 0.000 0.919 84 L HN 0.322 nan 8.230 nan 0.000 0.442 85 K N -0.172 120.186 120.400 -0.070 0.000 2.147 85 K HA -0.162 4.158 4.320 0.000 0.000 0.205 85 K C 1.495 178.039 176.600 -0.094 0.000 1.049 85 K CA 1.218 57.464 56.287 -0.068 0.000 0.936 85 K CB -0.115 32.367 32.500 -0.030 0.000 0.722 85 K HN 0.261 nan 8.250 nan 0.000 0.446 86 D N 0.985 121.325 120.400 -0.099 0.000 2.117 86 D HA -0.068 4.572 4.640 0.000 0.000 0.197 86 D C 1.015 177.212 176.300 -0.172 0.000 0.987 86 D CA 0.720 54.652 54.000 -0.113 0.000 0.829 86 D CB -0.233 40.507 40.800 -0.099 0.000 0.961 86 D HN -0.002 nan 8.370 nan 0.000 0.460 90 N N 1.821 120.458 118.700 -0.104 0.000 2.244 90 N HA 0.013 4.753 4.740 0.000 0.000 0.183 90 N C 1.387 176.844 175.510 -0.088 0.000 1.016 90 N CA 0.954 53.948 53.050 -0.094 0.000 0.866 90 N CB 0.182 38.602 38.487 -0.112 0.000 0.980 90 N HN 0.387 nan 8.380 nan 0.000 0.430 91 K N 0.347 120.675 120.400 -0.120 0.000 2.116 91 K HA 0.075 4.395 4.320 0.000 0.000 0.203 91 K C 1.954 178.545 176.600 -0.016 0.000 1.052 91 K CA 0.422 56.656 56.287 -0.089 0.000 0.952 91 K CB -0.073 32.335 32.500 -0.153 0.000 0.729 91 K HN -0.055 nan 8.250 nan 0.000 0.446 92 V N 2.271 122.187 119.914 0.004 0.000 2.332 92 V HA -0.188 3.932 4.120 0.000 0.000 0.248 92 V C 1.243 177.354 176.094 0.027 0.000 1.055 92 V CA 1.401 63.740 62.300 0.065 0.000 1.038 92 V CB -0.699 31.173 31.823 0.082 0.000 0.651 92 V HN 0.282 nan 8.190 nan 0.000 0.450 93 A N 0.261 123.082 122.820 0.001 0.000 2.492 93 A HA 0.418 4.738 4.320 0.000 0.000 0.254 93 A C 1.122 178.702 177.584 -0.006 0.000 1.091 93 A CA 0.677 52.710 52.037 -0.006 0.000 0.768 93 A CB -0.195 18.795 19.000 -0.016 0.000 1.028 93 A HN 1.666 nan 8.150 nan 0.000 0.498 94 S N 1.109 116.808 115.700 -0.001 0.000 3.091 94 S HA -0.022 4.448 4.470 0.000 0.000 0.275 94 S C 1.686 176.293 174.600 0.011 0.000 1.306 94 S CA 1.033 59.234 58.200 0.001 0.000 1.083 94 S CB -2.038 61.158 63.200 -0.006 0.000 1.313 94 S HN 2.998 nan 8.310 nan 0.000 0.673 95 G N -0.109 108.703 108.800 0.020 0.000 2.221 95 G HA2 -0.198 3.762 3.960 0.000 0.000 0.265 95 G HA3 -0.198 3.762 3.960 0.000 0.000 0.265 95 G C -0.226 174.704 174.900 0.050 0.000 1.041 95 G CA 0.831 45.949 45.100 0.030 0.000 0.807 95 G HN 1.040 nan 8.290 nan 0.000 0.502 96 E N -1.949 118.291 120.200 0.068 0.000 2.404 96 E HA 0.854 5.204 4.350 0.000 0.000 0.264 96 E C -1.175 175.545 176.600 0.199 0.000 0.946 96 E CA -1.067 55.392 56.400 0.099 0.000 0.806 96 E CB 1.732 31.463 29.700 0.052 0.000 1.334 96 E HN 0.192 nan 8.360 nan 0.000 0.429 97 F N 1.145 121.093 119.950 -0.003 0.000 2.628 97 F HA 0.330 4.858 4.527 0.000 0.000 0.309 97 F C -2.533 173.280 175.800 0.021 0.000 1.108 97 F CA -2.075 55.926 58.000 0.001 0.000 0.971 97 F CB 1.812 40.820 39.000 0.013 0.000 1.279 97 F HN 0.163 nan 8.300 nan 0.000 0.441 98 P HA 0.063 nan 4.420 nan 0.000 0.265 98 P C -0.071 177.311 177.300 0.136 0.000 1.193 98 P CA 0.272 63.304 63.100 -0.113 0.000 0.765 98 P CB 0.927 32.464 31.700 -0.272 0.000 0.823 99 D N 1.288 121.800 120.400 0.186 0.000 2.127 99 D HA -0.116 4.524 4.640 0.000 0.000 0.190 99 D C 0.604 177.041 176.300 0.229 0.000 1.000 99 D CA 1.652 55.760 54.000 0.181 0.000 0.839 99 D CB -0.146 40.713 40.800 0.099 0.000 0.955 99 D HN 0.175 nan 8.370 nan 0.000 0.446 100 V N 0.396 120.453 119.914 0.238 0.000 2.686 100 V HA 0.457 4.577 4.120 0.000 0.000 0.306 100 V C -0.423 175.915 176.094 0.405 0.000 1.065 100 V CA -0.851 61.652 62.300 0.337 0.000 0.894 100 V CB 2.823 34.838 31.823 0.321 0.000 1.004 100 V HN 0.004 nan 8.190 nan 0.000 0.424 101 I N 2.600 123.406 120.570 0.394 0.000 2.569 101 I HA 0.535 4.705 4.170 0.000 0.000 0.290 101 I C -1.335 175.011 176.117 0.382 0.000 1.088 101 I CA -0.387 61.091 61.300 0.298 0.000 1.047 101 I CB 2.180 40.225 38.000 0.074 0.000 1.237 101 I HN 0.754 nan 8.210 nan 0.000 0.421 102 D N 6.913 127.554 120.400 0.402 0.000 2.380 102 D HA 0.236 4.876 4.640 0.000 0.000 0.230 102 D C 0.668 177.086 176.300 0.196 0.000 1.154 102 D CA -0.006 54.234 54.000 0.401 0.000 0.859 102 D CB 1.031 42.189 40.800 0.597 0.000 1.045 102 D HN 0.541 nan 8.370 nan 0.000 0.495 103 L N 3.555 124.852 121.223 0.123 0.000 2.478 103 L HA 0.115 4.456 4.340 0.000 0.000 0.223 103 L C 1.453 178.299 176.870 -0.040 0.000 1.140 103 L CA 0.477 55.330 54.840 0.023 0.000 0.842 103 L CB -0.385 41.678 42.059 0.006 0.000 0.953 103 L HN 0.693 nan 8.230 nan 0.000 0.452 104 A N 0.237 123.027 122.820 -0.050 0.000 2.822 104 A HA -0.150 4.170 4.320 0.000 0.000 0.287 104 A C 1.369 178.889 177.584 -0.107 0.000 1.479 104 A CA 0.901 52.930 52.037 -0.014 0.000 0.779 104 A CB -1.889 17.136 19.000 0.042 0.000 1.022 104 A HN 0.877 nan 8.150 nan 0.000 0.532 105 G N -2.081 106.466 108.800 -0.422 0.000 2.259 105 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 105 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 105 G C 0.013 174.777 174.900 -0.227 0.000 1.001 105 G CA 0.460 45.465 45.100 -0.160 0.000 0.627 105 G HN 1.280 nan 8.290 nan 0.000 0.501 106 N N 1.483 120.089 118.700 -0.157 0.000 2.492 106 N HA 0.534 5.274 4.740 0.000 0.000 0.260 106 N C 0.511 175.943 175.510 -0.131 0.000 1.215 106 N CA 0.451 53.415 53.050 -0.143 0.000 0.923 106 N CB 0.985 39.429 38.487 -0.071 0.000 1.092 106 N HN 0.749 nan 8.380 nan 0.000 0.448 107 A N 1.517 124.260 122.820 -0.128 0.000 2.371 107 A HA 0.276 4.596 4.320 0.000 0.000 0.257 107 A C 0.143 177.719 177.584 -0.013 0.000 1.089 107 A CA -0.638 51.355 52.037 -0.074 0.000 0.794 107 A CB 0.345 19.301 19.000 -0.073 0.000 1.029 107 A HN 0.470 nan 8.150 nan 0.000 0.488 108 V N 2.141 122.067 119.914 0.020 0.000 2.740 108 V HA 0.117 4.237 4.120 0.000 0.000 0.303 108 V C 1.309 177.420 176.094 0.029 0.000 1.054 108 V CA 0.261 62.595 62.300 0.057 0.000 1.106 108 V CB 1.205 33.057 31.823 0.048 0.000 0.957 108 V HN 1.005 nan 8.190 nan 0.000 0.486 109 S N 3.695 119.432 115.700 0.062 0.000 2.546 109 S HA 0.116 4.586 4.470 0.000 0.000 0.290 109 S C 1.034 175.621 174.600 -0.022 0.000 1.290 109 S CA -0.403 57.818 58.200 0.035 0.000 1.069 109 S CB 0.050 63.297 63.200 0.078 0.000 0.846 109 S HN 0.567 nan 8.310 nan 0.000 0.495 110 L N 4.707 125.916 121.223 -0.024 0.000 2.217 110 L HA -0.007 4.334 4.340 0.000 0.000 0.211 110 L C 2.731 179.563 176.870 -0.064 0.000 1.107 110 L CA 1.202 56.011 54.840 -0.051 0.000 0.783 110 L CB -0.736 41.310 42.059 -0.021 0.000 0.919 110 L HN 0.850 nan 8.230 nan 0.000 0.442 111 A N 0.100 122.899 122.820 -0.036 0.000 2.015 111 A HA -0.059 4.261 4.320 0.000 0.000 0.219 111 A C 2.517 180.074 177.584 -0.045 0.000 1.163 111 A CA 1.425 53.443 52.037 -0.032 0.000 0.646 111 A CB -0.429 18.565 19.000 -0.009 0.000 0.806 111 A HN 0.370 nan 8.150 nan 0.000 0.448 112 A N -0.032 122.761 122.820 -0.045 0.000 1.930 112 A HA -0.006 4.314 4.320 0.000 0.000 0.217 112 A C 2.056 179.508 177.584 -0.220 0.000 1.175 112 A CA 1.387 53.376 52.037 -0.080 0.000 0.627 112 A CB -0.502 18.495 19.000 -0.004 0.000 0.815 112 A HN 0.470 nan 8.150 nan 0.000 0.443 113 I N 0.210 120.607 120.570 -0.288 0.000 2.252 113 I HA -0.255 3.915 4.170 0.000 0.000 0.245 113 I C 2.606 178.576 176.117 -0.245 0.000 1.102 113 I CA 1.652 62.686 61.300 -0.443 0.000 1.385 113 I CB -0.321 37.326 38.000 -0.589 0.000 1.064 113 I HN 0.648 nan 8.210 nan 0.000 0.414 114 E N 1.202 121.313 120.200 -0.148 0.000 2.110 114 E HA -0.281 4.069 4.350 0.000 0.000 0.193 114 E C 1.783 178.344 176.600 -0.066 0.000 0.988 114 E CA 1.197 57.547 56.400 -0.083 0.000 0.804 114 E CB -0.254 29.413 29.700 -0.056 0.000 0.745 114 E HN 0.573 nan 8.360 nan 0.000 0.458 115 Q N 0.851 120.609 119.800 -0.072 0.000 2.365 115 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 115 Q C -0.431 175.534 176.000 -0.058 0.000 0.929 115 Q CA 0.180 55.953 55.803 -0.049 0.000 0.948 115 Q CB 0.252 28.971 28.738 -0.032 0.000 1.043 115 Q HN 0.231 nan 8.270 nan 0.000 0.505 116 K N -0.147 120.199 120.400 -0.091 0.000 3.356 116 K HA -0.207 4.113 4.320 0.000 0.000 0.270 116 K C -0.011 176.524 176.600 -0.109 0.000 0.901 116 K CA 0.406 56.636 56.287 -0.095 0.000 0.688 116 K CB -1.590 30.893 32.500 -0.028 0.000 1.460 116 K HN 0.183 nan 8.250 nan 0.000 0.458 117 L N 0.030 121.150 121.223 -0.173 0.000 2.478 117 L HA 0.048 4.388 4.340 0.000 0.000 0.223 117 L C 0.829 177.439 176.870 -0.433 0.000 1.140 117 L CA 0.613 55.336 54.840 -0.194 0.000 0.842 117 L CB 0.208 42.206 42.059 -0.100 0.000 0.953 117 L HN 0.314 nan 8.230 nan 0.000 0.452 118 V N 0.050 119.693 119.914 -0.452 0.000 2.555 118 V HA 0.364 4.484 4.120 0.000 0.000 0.302 118 V C -0.147 175.903 176.094 -0.074 0.000 1.038 118 V CA -1.225 60.797 62.300 -0.464 0.000 0.887 118 V CB 2.386 33.896 31.823 -0.521 0.000 0.991 118 V HN -0.098 nan 8.190 nan 0.000 0.434 119 L N 3.035 124.248 121.223 -0.017 0.000 2.349 119 L HA 0.459 4.799 4.340 0.000 0.000 0.275 119 L C 0.111 177.030 176.870 0.082 0.000 1.115 119 L CA 0.277 55.145 54.840 0.047 0.000 0.820 119 L CB 0.890 42.963 42.059 0.024 0.000 1.135 119 L HN 0.783 nan 8.230 nan 0.000 0.445 120 D N 3.586 123.999 120.400 0.021 0.000 2.358 120 D HA 0.081 4.722 4.640 0.000 0.000 0.258 120 D C 0.574 176.837 176.300 -0.062 0.000 1.223 120 D CA -0.011 53.908 54.000 -0.135 0.000 0.886 120 D CB 0.845 41.552 40.800 -0.154 0.000 1.120 120 D HN 0.473 nan 8.370 nan 0.000 0.482 121 L N 4.197 125.379 121.223 -0.069 0.000 2.477 121 L HA 0.138 4.478 4.340 0.000 0.000 0.220 121 L C 2.200 179.109 176.870 0.066 0.000 1.106 121 L CA 0.690 55.547 54.840 0.028 0.000 0.851 121 L CB -0.717 41.371 42.059 0.048 0.000 0.994 121 L HN 0.521 nan 8.230 nan 0.000 0.462 122 K N 0.378 120.765 120.400 -0.022 0.000 2.026 122 K HA -0.150 4.170 4.320 0.000 0.000 0.208 122 K C -0.464 176.171 176.600 0.060 0.000 1.048 122 K CA 1.399 57.682 56.287 -0.007 0.000 0.929 122 K CB -0.735 31.688 32.500 -0.127 0.000 0.713 122 K HN 0.179 nan 8.250 nan 0.000 0.439 123 P HA -0.201 nan 4.420 nan 0.000 0.216 123 P C 1.012 178.378 177.300 0.110 0.000 1.153 123 P CA 1.286 64.426 63.100 0.068 0.000 0.858 123 P CB -0.142 31.594 31.700 0.059 0.000 0.789 124 Y N -0.054 120.262 120.300 0.026 0.000 2.200 124 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 124 Y C 2.111 178.038 175.900 0.045 0.000 1.137 124 Y CA 1.349 59.470 58.100 0.035 0.000 1.163 124 Y CB -0.744 37.738 38.460 0.037 0.000 0.988 124 Y HN -0.194 nan 8.280 nan 0.000 0.518 125 I N 0.065 120.693 120.570 0.096 0.000 2.361 125 I HA -0.302 3.868 4.170 0.000 0.000 0.251 125 I C 1.883 177.991 176.117 -0.014 0.000 1.133 125 I CA 1.274 62.596 61.300 0.038 0.000 1.413 125 I CB -0.399 37.711 38.000 0.182 0.000 1.073 125 I HN 0.289 nan 8.210 nan 0.000 0.424 126 D N 0.016 120.435 120.400 0.032 0.000 2.083 126 D HA -0.169 4.471 4.640 0.000 0.000 0.199 126 D C 1.914 178.197 176.300 -0.029 0.000 0.980 126 D CA 1.689 55.710 54.000 0.034 0.000 0.851 126 D CB -0.363 40.484 40.800 0.079 0.000 0.997 126 D HN 0.222 nan 8.370 nan 0.000 0.449 127 S N -0.841 114.835 115.700 -0.040 0.000 4.130 127 S HA -0.266 4.204 4.470 0.000 0.000 0.326 127 S C 0.801 175.319 174.600 -0.137 0.000 1.851 127 S CA 1.662 59.818 58.200 -0.072 0.000 4.216 127 S CB -1.530 61.637 63.200 -0.054 0.000 0.301 127 S HN 0.384 nan 8.310 nan 0.000 0.455 128 N N 1.691 120.255 118.700 -0.227 0.000 2.214 128 N HA 0.211 4.951 4.740 0.000 0.000 0.214 128 N C -0.687 174.723 175.510 -0.167 0.000 1.132 128 N CA 0.375 53.271 53.050 -0.255 0.000 0.856 128 N CB 0.427 38.612 38.487 -0.504 0.000 1.020 128 N HN 0.631 nan 8.380 nan 0.000 0.509 129 K N 0.794 121.119 120.400 -0.126 0.000 3.244 129 K HA -0.147 4.173 4.320 0.000 0.000 0.270 129 K C -0.129 176.407 176.600 -0.107 0.000 1.016 129 K CA 0.369 56.593 56.287 -0.104 0.000 0.754 129 K CB -1.714 30.735 32.500 -0.085 0.000 1.326 129 K HN 0.276 nan 8.250 nan 0.000 0.465 130 L N -0.095 121.064 121.223 -0.107 0.000 3.202 130 L HA 0.130 4.470 4.340 0.000 0.000 0.278 130 L C 1.347 178.158 176.870 -0.098 0.000 1.268 130 L CA -0.458 54.333 54.840 -0.081 0.000 1.034 130 L CB 0.364 42.395 42.059 -0.046 0.000 1.407 130 L HN 0.119 nan 8.230 nan 0.000 0.581 131 E N 0.879 120.951 120.200 -0.214 0.000 2.058 131 E HA -0.188 4.162 4.350 0.000 0.000 0.194 131 E C 1.955 178.410 176.600 -0.242 0.000 0.997 131 E CA 1.349 57.492 56.400 -0.430 0.000 0.801 131 E CB 0.112 29.437 29.700 -0.624 0.000 0.746 131 E HN 0.263 nan 8.360 nan 0.000 0.450 132 K N 0.147 120.447 120.400 -0.166 0.000 2.148 132 K HA -0.070 4.250 4.320 0.000 0.000 0.204 132 K C 1.692 178.253 176.600 -0.064 0.000 1.050 132 K CA 1.189 57.414 56.287 -0.103 0.000 0.942 132 K CB -0.095 32.350 32.500 -0.091 0.000 0.724 132 K HN 0.063 nan 8.250 nan 0.000 0.446 133 N N 0.246 118.912 118.700 -0.057 0.000 2.244 133 N HA -0.137 4.603 4.740 0.000 0.000 0.183 133 N C 1.623 177.128 175.510 -0.007 0.000 1.016 133 N CA 1.233 54.262 53.050 -0.035 0.000 0.866 133 N CB 0.042 38.509 38.487 -0.033 0.000 0.980 133 N HN 0.077 nan 8.380 nan 0.000 0.430 134 V N -3.418 116.507 119.914 0.018 0.000 3.354 134 V HA 0.413 4.533 4.120 0.000 0.000 0.258 134 V C 1.495 177.634 176.094 0.075 0.000 1.159 134 V CA 0.606 62.946 62.300 0.067 0.000 1.125 134 V CB -0.907 30.993 31.823 0.128 0.000 0.774 134 V HN 0.298 nan 8.190 nan 0.000 0.464 135 G N 1.257 110.083 108.800 0.043 0.000 2.660 135 G HA2 -0.452 3.509 3.960 0.000 0.000 0.321 135 G HA3 -0.452 3.509 3.960 0.000 0.000 0.321 135 G C 0.663 175.617 174.900 0.091 0.000 1.246 135 G CA 0.990 46.115 45.100 0.042 0.000 1.000 135 G HN 0.787 nan 8.290 nan 0.000 0.550 136 L N 2.136 123.411 121.223 0.087 0.000 2.191 136 L HA 0.035 4.375 4.340 0.000 0.000 0.212 136 L C 2.620 179.561 176.870 0.119 0.000 1.103 136 L CA 2.632 57.532 54.840 0.100 0.000 0.769 136 L CB -0.754 41.361 42.059 0.093 0.000 0.908 136 L HN 0.584 nan 8.230 nan 0.000 0.438 137 N N -1.246 117.532 118.700 0.130 0.000 2.137 137 N HA -0.297 4.443 4.740 0.000 0.000 0.190 137 N C 1.820 177.401 175.510 0.119 0.000 1.017 137 N CA 1.784 54.909 53.050 0.126 0.000 0.859 137 N CB -0.417 38.151 38.487 0.136 0.000 1.002 137 N HN 0.460 nan 8.380 nan 0.000 0.428 138 Y N 1.995 122.312 120.300 0.028 0.000 2.128 138 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 138 Y C 2.696 178.603 175.900 0.010 0.000 1.154 138 Y CA 2.825 60.934 58.100 0.014 0.000 1.149 138 Y CB -0.315 38.150 38.460 0.007 0.000 0.976 138 Y HN 0.106 nan 8.280 nan 0.000 0.505 139 K N -0.154 120.319 120.400 0.121 0.000 2.128 139 K HA -0.014 4.306 4.320 0.000 0.000 0.202 139 K C 2.043 178.645 176.600 0.003 0.000 1.050 139 K CA 1.290 57.601 56.287 0.041 0.000 0.966 139 K CB -0.693 31.864 32.500 0.096 0.000 0.759 139 K HN 0.556 nan 8.250 nan 0.000 0.454 140 Q N -0.040 119.779 119.800 0.032 0.000 2.212 140 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 140 Q C 0.805 176.816 176.000 0.018 0.000 0.950 140 Q CA 0.733 56.552 55.803 0.027 0.000 0.863 140 Q CB 0.309 29.073 28.738 0.044 0.000 0.944 140 Q HN 0.475 nan 8.270 nan 0.000 0.465 141 N N 0.776 119.486 118.700 0.017 0.000 2.370 141 N HA 0.016 4.756 4.740 0.000 0.000 0.198 141 N C -0.635 174.860 175.510 -0.025 0.000 1.156 141 N CA 0.284 53.345 53.050 0.018 0.000 0.839 141 N CB 0.390 38.904 38.487 0.044 0.000 0.989 141 N HN 0.235 nan 8.380 nan 0.000 0.468 142 Q N 0.676 120.437 119.800 -0.065 0.000 2.337 142 Q HA 0.162 4.502 4.340 0.000 0.000 0.255 142 Q C -0.651 175.323 176.000 -0.045 0.000 0.997 142 Q CA -0.018 55.718 55.803 -0.112 0.000 0.925 142 Q CB 0.617 29.254 28.738 -0.168 0.000 1.212 142 Q HN -0.243 nan 8.270 nan 0.000 0.436 143 K N 3.233 123.617 120.400 -0.026 0.000 2.404 143 K HA 0.125 4.445 4.320 0.000 0.000 0.257 143 K C -1.262 175.353 176.600 0.025 0.000 1.026 143 K CA -0.301 56.016 56.287 0.050 0.000 0.951 143 K CB 0.728 33.336 32.500 0.179 0.000 1.203 143 K HN 0.480 nan 8.250 nan 0.000 0.446 144 D N 2.999 123.404 120.400 0.008 0.000 2.699 144 D HA -0.187 4.453 4.640 0.000 0.000 0.239 144 D C 0.659 176.935 176.300 -0.040 0.000 1.136 144 D CA 1.689 55.687 54.000 -0.003 0.000 0.668 144 D CB -1.158 39.656 40.800 0.024 0.000 1.060 144 D HN 0.929 nan 8.370 nan 0.000 0.429 145 G N -0.629 108.126 108.800 -0.075 0.000 2.148 145 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 145 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 145 G C 0.214 175.014 174.900 -0.167 0.000 0.981 145 G CA 0.849 45.882 45.100 -0.112 0.000 0.670 145 G HN 0.510 nan 8.290 nan 0.000 0.528 146 K N -0.286 119.984 120.400 -0.216 0.000 2.270 146 K HA 0.710 5.030 4.320 0.000 0.000 0.255 146 K C -0.144 176.154 176.600 -0.503 0.000 0.936 146 K CA -0.822 55.230 56.287 -0.392 0.000 0.809 146 K CB 1.931 34.128 32.500 -0.505 0.000 1.131 146 K HN 0.172 nan 8.250 nan 0.000 0.427 147 I N 3.779 124.060 120.570 -0.482 0.000 2.354 147 I HA 0.187 4.358 4.170 0.000 0.000 0.286 147 I C -0.304 175.607 176.117 -0.343 0.000 1.007 147 I CA -0.515 60.585 61.300 -0.334 0.000 1.167 147 I CB 0.737 38.630 38.000 -0.179 0.000 1.320 147 I HN 0.702 nan 8.210 nan 0.000 0.458 148 Y N 3.023 123.315 120.300 -0.013 0.000 2.497 148 Y HA 0.167 4.717 4.550 0.000 0.000 0.265 148 Y C 1.228 177.139 175.900 0.018 0.000 1.111 148 Y CA 0.082 58.172 58.100 -0.017 0.000 1.288 148 Y CB 0.619 39.054 38.460 -0.042 0.000 1.082 148 Y HN 0.484 nan 8.280 nan 0.000 0.536 149 T N -0.048 114.600 114.554 0.158 0.000 2.982 149 T HA 0.641 4.991 4.350 0.000 0.000 0.321 149 T C -1.879 172.897 174.700 0.127 0.000 1.229 149 T CA -0.579 61.609 62.100 0.147 0.000 1.044 149 T CB 1.092 70.046 68.868 0.144 0.000 1.184 149 T HN -0.300 nan 8.240 nan 0.000 0.477 150 V N 4.859 124.860 119.914 0.146 0.000 2.482 150 V HA 0.401 4.521 4.120 0.000 0.000 0.295 150 V C -0.309 175.916 176.094 0.219 0.000 1.026 150 V CA -0.869 61.525 62.300 0.157 0.000 0.856 150 V CB 1.408 33.307 31.823 0.126 0.000 1.001 150 V HN 0.963 nan 8.190 nan 0.000 0.424 151 H N 3.399 122.534 119.070 0.109 0.000 2.723 151 H HA 0.196 4.753 4.556 0.000 0.000 0.294 151 H C 0.789 176.179 175.328 0.103 0.000 1.079 151 H CA -0.604 55.518 56.048 0.122 0.000 1.411 151 H CB 1.274 31.117 29.762 0.135 0.000 1.439 151 H HN 0.856 nan 8.280 nan 0.000 0.474 152 E N 2.676 122.961 120.200 0.141 0.000 2.338 152 E HA -0.105 4.245 4.350 0.000 0.000 0.197 152 E C -0.173 176.374 176.600 -0.089 0.000 1.007 152 E CA 0.694 57.102 56.400 0.012 0.000 0.849 152 E CB 0.198 29.906 29.700 0.014 0.000 0.774 152 E HN 0.590 nan 8.360 nan 0.000 0.506 153 Q N 0.575 120.187 119.800 -0.314 0.000 2.331 153 Q HA 0.360 4.700 4.340 0.000 0.000 0.267 153 Q C -1.149 174.566 176.000 -0.476 0.000 1.006 153 Q CA -1.002 54.599 55.803 -0.337 0.000 0.818 153 Q CB 1.696 30.254 28.738 -0.300 0.000 1.276 153 Q HN 0.061 nan 8.270 nan 0.000 0.450 154 L N 1.993 123.156 121.223 -0.099 0.000 2.426 154 L HA 0.150 4.491 4.340 0.000 0.000 0.271 154 L C -0.070 176.919 176.870 0.198 0.000 1.169 154 L CA 0.380 55.263 54.840 0.071 0.000 0.836 154 L CB 0.016 42.149 42.059 0.123 0.000 1.112 154 L HN 0.638 nan 8.230 nan 0.000 0.465 155 F N 2.513 122.584 119.950 0.202 0.000 2.668 155 F HA 0.108 4.635 4.527 0.000 0.000 0.365 155 F C 0.904 176.954 175.800 0.417 0.000 1.165 155 F CA 0.010 58.216 58.000 0.344 0.000 1.344 155 F CB -0.301 38.853 39.000 0.256 0.000 1.658 155 F HN 0.514 nan 8.300 nan 0.000 0.620 159 L N -3.083 117.815 121.223 -0.542 0.000 2.510 159 L HA 0.926 5.266 4.340 0.000 0.000 0.252 159 L C -2.043 174.441 176.870 -0.644 0.000 1.091 159 L CA -1.181 53.360 54.840 -0.499 0.000 0.888 159 L CB 1.995 43.771 42.059 -0.471 0.000 1.507 159 L HN 0.617 nan 8.230 nan 0.000 0.407 160 W N 0.710 121.877 121.300 -0.220 0.000 2.819 160 W HA 0.691 5.351 4.660 0.000 0.000 0.337 160 W C -1.063 175.492 176.519 0.060 0.000 1.077 160 W CA -0.292 57.017 57.345 -0.059 0.000 1.226 160 W CB 1.756 31.210 29.460 -0.010 0.000 1.419 160 W HN 0.575 nan 8.180 nan 0.000 0.502 161 Y N 0.217 120.716 120.300 0.332 0.000 2.553 161 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 161 Y C -0.919 175.183 175.900 0.338 0.000 1.019 161 Y CA -1.892 56.387 58.100 0.298 0.000 1.032 161 Y CB 1.273 39.549 38.460 -0.306 0.000 1.284 161 Y HN 0.406 nan 8.280 nan 0.000 0.466 162 N N 3.219 122.106 118.700 0.311 0.000 2.406 162 N HA 0.143 4.883 4.740 0.000 0.000 0.251 162 N C 0.168 175.718 175.510 0.068 0.000 1.069 162 N CA -0.037 53.017 53.050 0.006 0.000 0.947 162 N CB 1.045 39.540 38.487 0.014 0.000 1.111 162 N HN 0.924 nan 8.380 nan 0.000 0.497 163 K N 2.009 122.273 120.400 -0.226 0.000 2.097 163 K HA -0.126 4.194 4.320 0.000 0.000 0.206 163 K C 0.499 177.164 176.600 0.107 0.000 1.049 163 K CA 1.250 57.500 56.287 -0.063 0.000 0.933 163 K CB 0.301 32.702 32.500 -0.165 0.000 0.717 163 K HN 0.502 nan 8.250 nan 0.000 0.442 164 D N 0.937 121.366 120.400 0.048 0.000 2.123 164 D HA -0.078 4.562 4.640 0.000 0.000 0.200 164 D C 1.931 178.292 176.300 0.101 0.000 0.976 164 D CA 0.945 54.977 54.000 0.053 0.000 0.831 164 D CB -0.166 40.631 40.800 -0.004 0.000 0.974 164 D HN 0.154 nan 8.370 nan 0.000 0.469 165 I N 0.109 120.760 120.570 0.135 0.000 2.226 165 I HA -0.250 3.920 4.170 0.000 0.000 0.245 165 I C 2.088 178.296 176.117 0.152 0.000 1.100 165 I CA 0.748 62.120 61.300 0.121 0.000 1.374 165 I CB -0.181 37.883 38.000 0.107 0.000 1.057 165 I HN -0.130 nan 8.210 nan 0.000 0.413 166 F N 0.993 121.011 119.950 0.113 0.000 2.102 166 F HA -0.217 4.310 4.527 0.000 0.000 0.298 166 F C 2.623 178.474 175.800 0.085 0.000 1.105 166 F CA 1.535 59.615 58.000 0.132 0.000 1.239 166 F CB -0.862 38.263 39.000 0.207 0.000 0.991 166 F HN -0.003 nan 8.300 nan 0.000 0.474 167 A N -0.163 122.814 122.820 0.262 0.000 1.902 167 A HA -0.212 4.108 4.320 0.000 0.000 0.217 167 A C 2.219 179.855 177.584 0.087 0.000 1.181 167 A CA 1.752 53.877 52.037 0.147 0.000 0.623 167 A CB -0.613 18.452 19.000 0.109 0.000 0.818 167 A HN 0.345 nan 8.150 nan 0.000 0.443 168 K N -0.499 119.943 120.400 0.070 0.000 2.148 168 K HA 0.023 4.343 4.320 0.000 0.000 0.204 168 K C 2.063 178.673 176.600 0.016 0.000 1.050 168 K CA 0.983 57.290 56.287 0.034 0.000 0.942 168 K CB -0.222 32.291 32.500 0.022 0.000 0.724 168 K HN 0.436 nan 8.250 nan 0.000 0.446 169 A N 0.565 123.389 122.820 0.006 0.000 2.119 169 A HA 0.121 4.441 4.320 0.000 0.000 0.216 169 A C 1.396 178.976 177.584 -0.007 0.000 1.152 169 A CA 0.882 52.902 52.037 -0.027 0.000 0.708 169 A CB -0.390 18.554 19.000 -0.094 0.000 0.805 169 A HN 0.398 nan 8.150 nan 0.000 0.460 170 G N -1.483 107.334 108.800 0.029 0.000 2.221 170 G HA2 0.092 4.053 3.960 0.000 0.000 0.265 170 G HA3 0.092 4.053 3.960 0.000 0.000 0.265 170 G C 0.258 175.193 174.900 0.058 0.000 1.041 170 G CA 0.491 45.617 45.100 0.044 0.000 0.807 170 G HN 1.549 nan 8.290 nan 0.000 0.502 171 A N -0.197 122.670 122.820 0.078 0.000 2.306 171 A HA 0.719 5.039 4.320 0.000 0.000 0.314 171 A C 0.658 178.408 177.584 0.277 0.000 1.164 171 A CA -0.418 51.683 52.037 0.108 0.000 0.822 171 A CB 0.615 19.564 19.000 -0.085 0.000 1.130 171 A HN 0.416 nan 8.150 nan 0.000 0.496 172 K N 1.828 122.403 120.400 0.291 0.000 2.472 172 K HA 0.151 4.471 4.320 0.000 0.000 0.280 172 K C 0.680 177.466 176.600 0.310 0.000 1.028 172 K CA 0.566 57.027 56.287 0.291 0.000 1.045 172 K CB 0.208 32.919 32.500 0.353 0.000 0.902 172 K HN 0.852 nan 8.250 nan 0.000 0.478 173 T N 0.759 115.250 114.554 -0.104 0.000 2.868 173 T HA 0.118 4.468 4.350 0.000 0.000 0.292 173 T C -1.831 172.069 174.700 -1.333 0.000 1.028 173 T CA -1.886 59.789 62.100 -0.709 0.000 1.059 173 T CB 1.002 69.489 68.868 -0.637 0.000 0.991 173 T HN 0.259 nan 8.240 nan 0.000 0.531 174 P HA -0.189 nan 4.420 nan 0.000 0.218 174 P C 1.326 178.044 177.300 -0.970 0.000 1.150 174 P CA 1.379 63.261 63.100 -2.030 0.000 0.841 174 P CB -0.076 30.737 31.700 -1.478 0.000 0.784 175 D N -0.901 119.092 120.400 -0.679 0.000 2.348 175 D HA -0.166 4.474 4.640 0.000 0.000 0.216 175 D C 1.352 177.516 176.300 -0.227 0.000 0.970 175 D CA 0.915 54.707 54.000 -0.346 0.000 0.889 175 D CB -0.639 40.007 40.800 -0.257 0.000 0.912 175 D HN 0.326 nan 8.370 nan 0.000 0.524 176 Q N -0.798 118.837 119.800 -0.275 0.000 2.356 176 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 176 Q C -0.109 175.964 176.000 0.123 0.000 0.901 176 Q CA -0.238 55.524 55.803 -0.069 0.000 0.938 176 Q CB 0.291 29.007 28.738 -0.037 0.000 1.081 176 Q HN 0.264 nan 8.270 nan 0.000 0.517 177 W N 2.304 123.595 121.300 -0.015 0.000 2.290 177 W HA 0.175 4.835 4.660 0.000 0.000 0.408 177 W C 0.477 177.011 176.519 0.026 0.000 0.966 177 W CA -0.996 56.362 57.345 0.021 0.000 1.579 177 W CB -0.572 28.909 29.460 0.034 0.000 1.662 177 W HN 0.159 nan 8.180 nan 0.000 0.341 178 N N 0.928 119.767 118.700 0.232 0.000 2.376 178 N HA -0.058 4.682 4.740 0.000 0.000 0.177 178 N C 0.866 176.466 175.510 0.150 0.000 1.024 178 N CA 0.861 54.002 53.050 0.151 0.000 0.893 178 N CB 0.367 38.917 38.487 0.105 0.000 0.980 178 N HN 0.273 nan 8.380 nan 0.000 0.439 179 T N -4.668 109.986 114.554 0.166 0.000 2.907 179 T HA 0.160 4.510 4.350 0.000 0.000 0.290 179 T C 0.631 175.449 174.700 0.196 0.000 1.066 179 T CA -0.870 61.332 62.100 0.169 0.000 1.012 179 T CB 1.650 70.601 68.868 0.139 0.000 1.184 179 T HN 0.165 nan 8.240 nan 0.000 0.522 180 W N 1.033 122.359 121.300 0.042 0.000 2.342 180 W HA -0.148 4.512 4.660 0.000 0.000 0.297 180 W C 0.661 177.215 176.519 0.058 0.000 1.213 180 W CA 1.913 59.289 57.345 0.051 0.000 1.251 180 W CB -0.325 29.155 29.460 0.035 0.000 1.136 180 W HN 0.732 nan 8.180 nan 0.000 0.526 181 D N 0.552 121.019 120.400 0.111 0.000 2.178 181 D HA -0.179 4.461 4.640 0.000 0.000 0.201 181 D C 1.593 177.823 176.300 -0.116 0.000 0.980 181 D CA 1.549 55.541 54.000 -0.013 0.000 0.842 181 D CB -0.650 40.191 40.800 0.068 0.000 0.948 181 D HN 0.153 nan 8.370 nan 0.000 0.472 182 D N -0.162 120.198 120.400 -0.066 0.000 2.117 182 D HA -0.152 4.488 4.640 0.000 0.000 0.197 182 D C 1.852 177.948 176.300 -0.340 0.000 0.987 182 D CA 0.451 54.413 54.000 -0.063 0.000 0.829 182 D CB -0.429 40.444 40.800 0.122 0.000 0.961 182 D HN 0.220 nan 8.370 nan 0.000 0.460 183 F N 2.000 121.449 119.950 -0.836 0.000 2.102 183 F HA -0.228 4.299 4.527 0.000 0.000 0.298 183 F C 2.492 177.762 175.800 -0.882 0.000 1.105 183 F CA 2.359 59.504 58.000 -1.425 0.000 1.239 183 F CB -0.858 37.268 39.000 -1.458 0.000 0.991 183 F HN -0.014 nan 8.300 nan 0.000 0.474 184 T N -1.753 112.207 114.554 -0.990 0.000 2.867 184 T HA -0.198 4.152 4.350 0.000 0.000 0.268 184 T C 1.781 176.196 174.700 -0.475 0.000 1.057 184 T CA 1.554 63.176 62.100 -0.796 0.000 1.136 184 T CB -0.688 67.884 68.868 -0.492 0.000 0.874 184 T HN 0.515 nan 8.240 nan 0.000 0.466 185 Q N 1.212 120.807 119.800 -0.341 0.000 2.119 185 Q HA 0.281 4.621 4.340 0.000 0.000 0.201 185 Q C 1.673 177.561 176.000 -0.188 0.000 0.972 185 Q CA 0.817 56.501 55.803 -0.198 0.000 0.847 185 Q CB -0.350 28.323 28.738 -0.108 0.000 0.903 185 Q HN 0.753 nan 8.270 nan 0.000 0.433 189 S N 0.638 116.262 115.700 -0.126 0.000 2.370 189 S HA -0.100 4.370 4.470 0.000 0.000 0.226 189 S C 1.729 176.260 174.600 -0.115 0.000 1.033 189 S CA 1.756 59.895 58.200 -0.102 0.000 1.011 189 S CB -0.438 62.708 63.200 -0.089 0.000 0.852 189 S HN 0.507 nan 8.310 nan 0.000 0.457 190 I N 1.063 121.533 120.570 -0.165 0.000 2.315 190 I HA -0.117 4.053 4.170 0.000 0.000 0.248 190 I C 2.507 178.559 176.117 -0.108 0.000 1.117 190 I CA 0.989 62.187 61.300 -0.170 0.000 1.404 190 I CB -0.199 37.642 38.000 -0.264 0.000 1.071 190 I HN 0.143 nan 8.210 nan 0.000 0.419 191 R N 0.701 121.141 120.500 -0.100 0.000 2.189 191 R HA -0.107 4.233 4.340 0.000 0.000 0.223 191 R C 2.021 178.291 176.300 -0.050 0.000 1.092 191 R CA 0.775 56.835 56.100 -0.067 0.000 0.989 191 R CB -0.160 30.096 30.300 -0.074 0.000 0.876 191 R HN 0.320 nan 8.270 nan 0.000 0.457 192 K N 0.399 120.767 120.400 -0.055 0.000 2.362 192 K HA -0.061 4.259 4.320 0.000 0.000 0.200 192 K C 0.464 177.046 176.600 -0.031 0.000 1.046 192 K CA 0.766 57.029 56.287 -0.040 0.000 0.952 192 K CB 0.194 32.670 32.500 -0.040 0.000 0.753 192 K HN 0.164 nan 8.250 nan 0.000 0.466 193 Q N 1.844 121.623 119.800 -0.036 0.000 2.259 193 Q HA 0.054 4.394 4.340 0.000 0.000 0.249 193 Q C -0.443 175.547 176.000 -0.017 0.000 0.914 193 Q CA -0.087 55.700 55.803 -0.026 0.000 0.904 193 Q CB 1.229 29.948 28.738 -0.033 0.000 1.213 193 Q HN 0.253 nan 8.270 nan 0.000 0.428 194 D N -1.174 119.221 120.400 -0.009 0.000 2.268 194 D HA 0.453 5.093 4.640 0.000 0.000 0.249 194 D C 0.686 176.990 176.300 0.007 0.000 1.008 194 D CA -0.245 53.756 54.000 0.002 0.000 0.939 194 D CB 1.786 42.587 40.800 0.003 0.000 1.170 194 D HN 0.660 nan 8.370 nan 0.000 0.468 195 G N -0.063 108.750 108.800 0.022 0.000 2.254 195 G HA2 -0.201 3.759 3.960 0.000 0.000 0.225 195 G HA3 -0.201 3.759 3.960 0.000 0.000 0.225 195 G C 0.175 175.099 174.900 0.040 0.000 1.003 195 G CA 0.274 45.390 45.100 0.027 0.000 0.622 195 G HN 1.309 nan 8.290 nan 0.000 0.507 196 V N -0.791 119.140 119.914 0.027 0.000 2.680 196 V HA 0.897 5.018 4.120 0.000 0.000 0.309 196 V C -0.193 175.934 176.094 0.054 0.000 1.052 196 V CA -1.127 61.174 62.300 0.002 0.000 0.908 196 V CB 1.399 33.189 31.823 -0.055 0.000 1.001 196 V HN 1.219 nan 8.190 nan 0.000 0.431 197 Y N 2.804 123.101 120.300 -0.004 0.000 2.488 197 Y HA 0.920 5.470 4.550 0.000 0.000 0.325 197 Y C 1.169 177.046 175.900 -0.038 0.000 1.204 197 Y CA -0.461 57.612 58.100 -0.045 0.000 1.229 197 Y CB 1.385 39.811 38.460 -0.056 0.000 1.274 197 Y HN 0.815 nan 8.280 nan 0.000 0.493 198 A N 2.376 125.199 122.820 0.004 0.000 1.832 198 A HA 0.157 4.478 4.320 0.000 0.000 0.214 198 A C 0.138 177.792 177.584 0.117 0.000 1.200 198 A CA 1.775 53.799 52.037 -0.021 0.000 0.610 198 A CB -0.889 18.050 19.000 -0.101 0.000 0.842 198 A HN 0.932 nan 8.150 nan 0.000 0.444 199 F N -4.168 115.892 119.950 0.183 0.000 2.662 199 F HA 0.682 5.209 4.527 0.000 0.000 0.312 199 F C 0.091 176.034 175.800 0.238 0.000 1.113 199 F CA -1.083 57.005 58.000 0.147 0.000 0.951 199 F CB 0.737 39.841 39.000 0.174 0.000 1.344 199 F HN 0.224 nan 8.300 nan 0.000 0.462 200 G N 0.478 109.394 108.800 0.193 0.000 2.403 200 G HA2 0.575 4.535 3.960 0.000 0.000 0.259 200 G HA3 0.575 4.535 3.960 0.000 0.000 0.259 200 G C -0.984 173.858 174.900 -0.096 0.000 1.244 200 G CA -0.085 44.591 45.100 -0.708 0.000 0.849 200 G HN 1.047 nan 8.290 nan 0.000 0.532 201 A N 1.000 123.799 122.820 -0.034 0.000 2.350 201 A HA 1.048 5.368 4.320 0.000 0.000 0.318 201 A C 0.751 178.539 177.584 0.340 0.000 1.132 201 A CA 0.392 52.603 52.037 0.291 0.000 0.811 201 A CB 1.473 20.646 19.000 0.288 0.000 1.313 201 A HN 2.371 nan 8.150 nan 0.000 0.454 202 G N -0.407 108.566 108.800 0.289 0.000 2.246 202 G HA2 -0.138 3.822 3.960 0.000 0.000 0.196 202 G HA3 -0.138 3.822 3.960 0.000 0.000 0.196 202 G C 0.929 175.952 174.900 0.205 0.000 1.180 202 G CA 0.588 45.839 45.100 0.253 0.000 1.291 202 G HN 0.907 nan 8.290 nan 0.000 0.508 203 E N 1.526 121.864 120.200 0.229 0.000 2.070 203 E HA -0.100 4.250 4.350 0.000 0.000 0.197 203 E C -0.187 176.545 176.600 0.220 0.000 1.004 203 E CA 2.071 58.589 56.400 0.196 0.000 0.805 203 E CB -0.486 29.360 29.700 0.243 0.000 0.744 203 E HN 0.299 nan 8.360 nan 0.000 0.451 204 P HA -0.128 nan 4.420 nan 0.000 0.221 204 P C 1.375 178.758 177.300 0.137 0.000 1.145 204 P CA 1.742 65.026 63.100 0.307 0.000 0.795 204 P CB -0.112 31.876 31.700 0.479 0.000 0.775 205 S N -1.160 114.621 115.700 0.135 0.000 2.453 205 S HA -0.090 4.380 4.470 0.000 0.000 0.231 205 S C 1.906 176.494 174.600 -0.020 0.000 1.005 205 S CA 0.413 58.636 58.200 0.038 0.000 0.949 205 S CB -1.463 61.825 63.200 0.148 0.000 0.774 205 S HN 0.113 nan 8.310 nan 0.000 0.510 206 I N 1.503 122.077 120.570 0.006 0.000 2.493 206 I HA -0.124 4.047 4.170 0.000 0.000 0.254 206 I C 2.192 178.305 176.117 -0.005 0.000 1.160 206 I CA 0.721 62.032 61.300 0.018 0.000 1.445 206 I CB -0.004 37.988 38.000 -0.013 0.000 1.086 206 I HN 0.184 nan 8.210 nan 0.000 0.433 207 R N 0.472 120.923 120.500 -0.081 0.000 2.115 207 R HA -0.073 4.267 4.340 0.000 0.000 0.230 207 R C 2.080 178.100 176.300 -0.466 0.000 1.111 207 R CA 1.065 57.029 56.100 -0.227 0.000 0.976 207 R CB -0.945 29.295 30.300 -0.101 0.000 0.870 207 R HN 0.409 nan 8.270 nan 0.000 0.445 208 L N -0.339 120.644 121.223 -0.400 0.000 2.072 208 L HA -0.093 4.247 4.340 0.000 0.000 0.205 208 L C 2.368 179.115 176.870 -0.205 0.000 1.079 208 L CA 1.021 55.672 54.840 -0.316 0.000 0.752 208 L CB -0.459 41.461 42.059 -0.231 0.000 0.906 208 L HN 0.014 nan 8.230 nan 0.000 0.436 209 F N 1.061 120.848 119.950 -0.272 0.000 2.102 209 F HA -0.236 4.291 4.527 0.000 0.000 0.298 209 F C 2.243 177.866 175.800 -0.295 0.000 1.105 209 F CA 1.988 59.819 58.000 -0.282 0.000 1.239 209 F CB -0.425 38.439 39.000 -0.228 0.000 0.991 209 F HN 0.082 nan 8.300 nan 0.000 0.474 210 N N -0.984 117.547 118.700 -0.281 0.000 2.104 210 N HA -0.225 4.515 4.740 0.000 0.000 0.190 210 N C 1.651 176.893 175.510 -0.446 0.000 1.024 210 N CA 2.092 54.914 53.050 -0.379 0.000 0.853 210 N CB -0.121 38.218 38.487 -0.248 0.000 1.008 210 N HN 0.508 nan 8.380 nan 0.000 0.424 211 T N -2.736 111.540 114.554 -0.464 0.000 3.009 211 T HA 0.045 4.395 4.350 0.000 0.000 0.258 211 T C 1.843 176.363 174.700 -0.300 0.000 1.063 211 T CA 0.348 62.202 62.100 -0.409 0.000 1.139 211 T CB -0.312 68.194 68.868 -0.603 0.000 0.890 211 T HN 0.017 nan 8.240 nan 0.000 0.471 212 V N 0.775 120.478 119.914 -0.352 0.000 2.667 212 V HA 0.101 4.221 4.120 0.000 0.000 0.252 212 V C 2.296 178.164 176.094 -0.377 0.000 1.065 212 V CA 0.961 63.053 62.300 -0.346 0.000 1.083 212 V CB -0.409 31.070 31.823 -0.574 0.000 0.692 212 V HN 0.435 nan 8.190 nan 0.000 0.468 213 L N 1.219 122.143 121.223 -0.499 0.000 2.093 213 L HA 0.077 4.417 4.340 0.000 0.000 0.208 213 L C 2.208 178.924 176.870 -0.257 0.000 1.085 213 L CA 2.278 56.853 54.840 -0.442 0.000 0.755 213 L CB -1.129 40.551 42.059 -0.632 0.000 0.904 213 L HN 0.337 nan 8.230 nan 0.000 0.435 214 G N -2.644 106.011 108.800 -0.241 0.000 2.990 214 G HA2 -0.129 3.831 3.960 0.000 0.000 0.206 214 G HA3 -0.129 3.831 3.960 0.000 0.000 0.206 214 G C 1.316 176.156 174.900 -0.101 0.000 1.169 214 G CA 0.752 45.762 45.100 -0.151 0.000 0.819 214 G HN 0.349 nan 8.290 nan 0.000 0.517 215 T N 0.140 114.630 114.554 -0.107 0.000 3.067 215 T HA 0.129 4.479 4.350 0.000 0.000 0.257 215 T C 1.341 176.016 174.700 -0.042 0.000 1.105 215 T CA 1.183 63.247 62.100 -0.059 0.000 1.104 215 T CB -0.022 68.811 68.868 -0.057 0.000 0.925 215 T HN 0.476 nan 8.240 nan 0.000 0.498 216 T N -1.745 112.778 114.554 -0.052 0.000 2.916 216 T HA 0.486 4.837 4.350 0.000 0.000 0.292 216 T C 0.787 175.473 174.700 -0.023 0.000 1.064 216 T CA -0.845 61.237 62.100 -0.030 0.000 1.011 216 T CB 1.787 70.638 68.868 -0.029 0.000 1.152 216 T HN -0.218 nan 8.240 nan 0.000 0.510 217 E N 1.093 121.287 120.200 -0.010 0.000 2.051 217 E HA -0.144 4.206 4.350 0.000 0.000 0.192 217 E C 1.780 178.383 176.600 0.005 0.000 0.991 217 E CA 1.222 57.621 56.400 -0.002 0.000 0.799 217 E CB -0.267 29.434 29.700 0.003 0.000 0.748 217 E HN 0.584 nan 8.360 nan 0.000 0.449 218 N N 0.365 119.070 118.700 0.008 0.000 2.166 218 N HA -0.115 4.625 4.740 0.000 0.000 0.186 218 N C 1.879 177.411 175.510 0.037 0.000 1.019 218 N CA 1.316 54.379 53.050 0.022 0.000 0.856 218 N CB -0.633 37.866 38.487 0.021 0.000 0.993 218 N HN 0.254 nan 8.380 nan 0.000 0.426 219 G N 0.766 109.573 108.800 0.012 0.000 2.421 219 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 219 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 219 G C 1.740 176.643 174.900 0.006 0.000 1.143 219 G CA 0.180 45.283 45.100 0.005 0.000 0.784 219 G HN 0.274 nan 8.290 nan 0.000 0.541 220 R N 0.770 121.264 120.500 -0.010 0.000 2.075 220 R HA -0.024 4.316 4.340 0.000 0.000 0.232 220 R C 2.608 178.924 176.300 0.026 0.000 1.126 220 R CA 1.533 57.625 56.100 -0.013 0.000 0.963 220 R CB -0.211 30.078 30.300 -0.018 0.000 0.858 220 R HN 0.504 nan 8.270 nan 0.000 0.435 221 K N 0.188 120.615 120.400 0.045 0.000 2.288 221 K HA -0.055 4.265 4.320 0.000 0.000 0.201 221 K C 1.733 178.404 176.600 0.119 0.000 1.048 221 K CA 0.806 57.132 56.287 0.064 0.000 0.956 221 K CB -0.082 32.446 32.500 0.047 0.000 0.746 221 K HN -0.030 nan 8.250 nan 0.000 0.461 222 L N 1.630 122.951 121.223 0.163 0.000 2.079 222 L HA -0.058 4.282 4.340 0.000 0.000 0.210 222 L C 1.914 179.086 176.870 0.502 0.000 1.081 222 L CA 1.544 56.568 54.840 0.307 0.000 0.752 222 L CB -0.407 41.874 42.059 0.371 0.000 0.896 222 L HN 0.225 nan 8.230 nan 0.000 0.433 223 L N -1.121 120.263 121.223 0.268 0.000 2.627 223 L HA 0.006 4.346 4.340 0.000 0.000 0.232 223 L C 1.369 178.264 176.870 0.041 0.000 1.150 223 L CA 0.047 54.915 54.840 0.047 0.000 0.917 223 L CB -0.258 41.689 42.059 -0.187 0.000 1.104 223 L HN 0.195 nan 8.230 nan 0.000 0.445 224 D N -0.405 120.067 120.400 0.121 0.000 2.338 224 D HA 0.073 4.714 4.640 0.000 0.000 0.208 224 D C 0.724 177.096 176.300 0.118 0.000 0.997 224 D CA 0.687 54.737 54.000 0.084 0.000 0.880 224 D CB 0.815 41.654 40.800 0.065 0.000 0.980 224 D HN 0.106 nan 8.370 nan 0.000 0.509 225 K N 0.736 121.254 120.400 0.196 0.000 2.352 225 K HA 0.473 4.793 4.320 0.000 0.000 0.240 225 K C -2.627 174.154 176.600 0.301 0.000 1.017 225 K CA -2.062 54.334 56.287 0.181 0.000 0.851 225 K CB 0.987 33.556 32.500 0.115 0.000 1.261 225 K HN -0.238 nan 8.250 nan 0.000 0.451 226 P HA -0.016 nan 4.420 nan 0.000 0.267 226 P C -0.279 176.989 177.300 -0.054 0.000 1.201 226 P CA -0.421 62.786 63.100 0.178 0.000 0.775 226 P CB 0.321 32.068 31.700 0.077 0.000 0.854 227 L N 3.065 124.053 121.223 -0.392 0.000 2.416 227 L HA 0.300 4.641 4.340 0.000 0.000 0.272 227 L C 0.412 177.049 176.870 -0.389 0.000 1.161 227 L CA 0.882 55.284 54.840 -0.731 0.000 0.845 227 L CB -0.153 41.215 42.059 -1.151 0.000 1.119 227 L HN 0.505 nan 8.230 nan 0.000 0.464 228 T N 0.558 114.898 114.554 -0.357 0.000 2.942 228 T HA 0.437 4.787 4.350 0.000 0.000 0.289 228 T C 0.941 175.467 174.700 -0.289 0.000 1.044 228 T CA -0.771 61.181 62.100 -0.247 0.000 1.023 228 T CB 1.295 70.067 68.868 -0.161 0.000 1.123 228 T HN 0.610 nan 8.240 nan 0.000 0.512 229 K N 0.432 120.703 120.400 -0.215 0.000 2.063 229 K HA -0.120 4.200 4.320 0.000 0.000 0.208 229 K C 2.306 178.779 176.600 -0.212 0.000 1.048 229 K CA 1.779 57.941 56.287 -0.210 0.000 0.928 229 K CB -0.029 32.385 32.500 -0.142 0.000 0.713 229 K HN 0.760 nan 8.250 nan 0.000 0.442 230 E N 0.151 120.251 120.200 -0.166 0.000 2.204 230 E HA -0.120 4.230 4.350 0.000 0.000 0.194 230 E C 2.096 178.598 176.600 -0.162 0.000 0.989 230 E CA 1.418 57.737 56.400 -0.135 0.000 0.824 230 E CB -0.466 29.181 29.700 -0.089 0.000 0.756 230 E HN 0.379 nan 8.360 nan 0.000 0.477 231 G N 1.963 110.631 108.800 -0.220 0.000 2.408 231 G HA2 -0.154 3.807 3.960 0.000 0.000 0.217 231 G HA3 -0.154 3.807 3.960 0.000 0.000 0.217 231 G C 1.673 176.282 174.900 -0.485 0.000 1.150 231 G CA 0.475 45.424 45.100 -0.251 0.000 0.776 231 G HN 0.233 nan 8.290 nan 0.000 0.542 232 I N 0.034 120.170 120.570 -0.723 0.000 3.241 232 I HA -0.007 4.163 4.170 0.000 0.000 0.280 232 I C 2.025 177.820 176.117 -0.536 0.000 1.320 232 I CA 1.044 61.653 61.300 -1.151 0.000 1.413 232 I CB 0.163 37.701 38.000 -0.769 0.000 1.060 232 I HN 0.270 nan 8.210 nan 0.000 0.500 233 E N 0.222 120.274 120.200 -0.248 0.000 2.642 233 E HA -0.018 4.332 4.350 0.000 0.000 0.206 233 E C 0.224 176.808 176.600 -0.027 0.000 0.939 233 E CA 0.354 56.699 56.400 -0.093 0.000 1.372 233 E CB 0.700 30.331 29.700 -0.116 0.000 1.334 233 E HN 0.199 nan 8.360 nan 0.000 0.709 234 S N 1.651 117.342 115.700 -0.015 0.000 4.257 234 S HA -0.256 4.214 4.470 0.000 0.000 0.315 234 S C 0.647 175.299 174.600 0.085 0.000 0.769 234 S CA 1.255 59.475 58.200 0.033 0.000 1.283 234 S CB -0.537 62.685 63.200 0.036 0.000 2.039 234 S HN 0.521 nan 8.310 nan 0.000 0.409 235 K N 3.104 123.538 120.400 0.057 0.000 2.103 235 K HA -0.192 4.129 4.320 0.000 0.000 0.207 235 K C 1.804 178.441 176.600 0.062 0.000 1.048 235 K CA 2.073 58.392 56.287 0.053 0.000 0.930 235 K CB -0.232 32.284 32.500 0.027 0.000 0.716 235 K HN 0.769 nan 8.250 nan 0.000 0.444 236 E N 0.042 120.279 120.200 0.062 0.000 2.077 236 E HA -0.168 4.182 4.350 0.000 0.000 0.193 236 E C 1.624 178.260 176.600 0.059 0.000 0.989 236 E CA 1.472 57.892 56.400 0.032 0.000 0.800 236 E CB -0.289 29.425 29.700 0.024 0.000 0.746 236 E HN 0.347 nan 8.360 nan 0.000 0.452 237 F N 0.607 120.568 119.950 0.018 0.000 2.134 237 F HA -0.163 4.364 4.527 0.000 0.000 0.299 237 F C 2.138 178.015 175.800 0.128 0.000 1.097 237 F CA 1.355 59.415 58.000 0.100 0.000 1.264 237 F CB -0.148 38.909 39.000 0.095 0.000 1.001 237 F HN 0.043 nan 8.300 nan 0.000 0.479 238 A N -0.306 122.689 122.820 0.292 0.000 1.897 238 A HA -0.145 4.175 4.320 0.000 0.000 0.215 238 A C 1.900 179.528 177.584 0.072 0.000 1.181 238 A CA 1.802 53.949 52.037 0.183 0.000 0.620 238 A CB -0.823 18.254 19.000 0.129 0.000 0.821 238 A HN 0.372 nan 8.150 nan 0.000 0.443 239 D N 0.291 120.706 120.400 0.024 0.000 2.117 239 D HA -0.031 4.609 4.640 0.000 0.000 0.198 239 D C 2.241 178.470 176.300 -0.118 0.000 0.982 239 D CA 1.494 55.467 54.000 -0.044 0.000 0.828 239 D CB -0.471 40.293 40.800 -0.061 0.000 0.967 239 D HN 0.402 nan 8.370 nan 0.000 0.464 240 A N 0.814 123.547 122.820 -0.145 0.000 1.858 240 A HA -0.156 4.164 4.320 0.000 0.000 0.216 240 A C 2.150 179.710 177.584 -0.040 0.000 1.190 240 A CA 0.975 52.867 52.037 -0.241 0.000 0.617 240 A CB -0.847 17.893 19.000 -0.433 0.000 0.827 240 A HN 0.172 nan 8.150 nan 0.000 0.443 241 L N -0.095 121.196 121.223 0.113 0.000 2.013 241 L HA -0.111 4.229 4.340 0.000 0.000 0.212 241 L C 1.525 178.396 176.870 0.003 0.000 1.073 241 L CA 1.969 56.836 54.840 0.045 0.000 0.753 241 L CB -0.691 41.368 42.059 0.001 0.000 0.890 241 L HN 0.481 nan 8.230 nan 0.000 0.432 247 E N 1.687 122.060 120.200 0.289 0.000 2.107 247 E HA 0.003 4.353 4.350 0.000 0.000 0.191 247 E C 1.524 178.315 176.600 0.318 0.000 0.982 247 E CA 1.211 57.803 56.400 0.320 0.000 0.809 247 E CB 0.067 30.067 29.700 0.500 0.000 0.756 247 E HN 0.181 nan 8.360 nan 0.000 0.459 248 I N 0.952 121.718 120.570 0.327 0.000 2.286 248 I HA -0.198 3.972 4.170 0.000 0.000 0.248 248 I C 2.450 178.637 176.117 0.116 0.000 1.115 248 I CA 1.292 62.749 61.300 0.261 0.000 1.392 248 I CB -0.479 37.668 38.000 0.244 0.000 1.065 248 I HN 0.239 nan 8.210 nan 0.000 0.418 249 Q N -0.024 119.837 119.800 0.101 0.000 2.083 249 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 249 Q C 2.301 178.316 176.000 0.025 0.000 0.969 249 Q CA 1.488 57.323 55.803 0.054 0.000 0.838 249 Q CB -0.107 28.664 28.738 0.055 0.000 0.900 249 Q HN 0.525 nan 8.270 nan 0.000 0.436 250 A N 0.692 123.532 122.820 0.033 0.000 2.015 250 A HA -0.196 4.124 4.320 0.000 0.000 0.219 250 A C 1.703 179.255 177.584 -0.054 0.000 1.163 250 A CA 1.621 53.657 52.037 -0.003 0.000 0.646 250 A CB -0.664 18.340 19.000 0.006 0.000 0.806 250 A HN 0.470 nan 8.150 nan 0.000 0.448 251 N N -0.595 118.054 118.700 -0.085 0.000 2.381 251 N HA 0.185 4.925 4.740 0.000 0.000 0.182 251 N C 0.597 176.008 175.510 -0.166 0.000 1.025 251 N CA 1.315 54.224 53.050 -0.235 0.000 0.888 251 N CB -0.031 38.159 38.487 -0.495 0.000 0.965 251 N HN 0.774 nan 8.380 nan 0.000 0.438 252 G N -1.621 107.125 108.800 -0.089 0.000 3.067 252 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 252 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 252 G C 0.540 175.408 174.900 -0.054 0.000 1.119 252 G CA 0.024 45.084 45.100 -0.067 0.000 0.790 252 G HN 0.361 nan 8.290 nan 0.000 0.605 253 S N 1.108 116.791 115.700 -0.028 0.000 2.419 253 S HA -0.089 4.381 4.470 0.000 0.000 0.233 253 S C 1.950 176.537 174.600 -0.020 0.000 1.016 253 S CA 1.672 59.865 58.200 -0.012 0.000 0.974 253 S CB -0.035 63.163 63.200 -0.003 0.000 0.786 253 S HN 0.848 nan 8.310 nan 0.000 0.492 254 K N 1.721 122.094 120.400 -0.046 0.000 2.280 254 K HA -0.010 4.311 4.320 0.000 0.000 0.202 254 K C 0.405 176.948 176.600 -0.096 0.000 1.047 254 K CA 1.292 57.541 56.287 -0.063 0.000 0.942 254 K CB -0.256 32.198 32.500 -0.078 0.000 0.739 254 K HN 0.550 nan 8.250 nan 0.000 0.457 255 N N -0.782 117.843 118.700 -0.125 0.000 2.273 255 N HA 0.113 4.854 4.740 0.000 0.000 0.231 255 N C -0.065 175.444 175.510 -0.002 0.000 1.134 255 N CA -0.153 52.784 53.050 -0.189 0.000 0.856 255 N CB 1.346 39.604 38.487 -0.383 0.000 1.068 255 N HN 0.060 nan 8.380 nan 0.000 0.510 256 A N -0.006 122.865 122.820 0.084 0.000 2.545 256 A HA 0.373 4.694 4.320 0.000 0.000 0.263 256 A C 1.249 178.959 177.584 0.210 0.000 1.202 256 A CA -0.402 51.739 52.037 0.172 0.000 0.959 256 A CB 0.127 19.193 19.000 0.111 0.000 1.124 256 A HN 0.234 nan 8.150 nan 0.000 0.543 257 G N 0.328 109.238 108.800 0.183 0.000 3.636 257 G HA2 0.510 4.471 3.960 0.000 0.000 0.260 257 G HA3 0.510 4.471 3.960 0.000 0.000 0.260 257 G C 0.279 175.215 174.900 0.060 0.000 1.014 257 G CA 0.423 45.586 45.100 0.106 0.000 1.797 257 G HN 0.984 nan 8.290 nan 0.000 0.637 258 G N 0.012 108.880 108.800 0.113 0.000 2.356 258 G HA2 0.445 4.406 3.960 0.000 0.000 0.294 258 G HA3 0.445 4.406 3.960 0.000 0.000 0.294 258 G C -1.819 173.138 174.900 0.096 0.000 1.423 258 G CA -0.784 44.265 45.100 -0.085 0.000 0.806 258 G HN 0.091 nan 8.290 nan 0.000 0.527 259 D N -0.627 119.789 120.400 0.026 0.000 2.440 259 D HA 0.607 5.247 4.640 0.000 0.000 0.258 259 D C 1.661 178.128 176.300 0.277 0.000 1.092 259 D CA 0.271 54.387 54.000 0.192 0.000 1.016 259 D CB 1.530 42.421 40.800 0.152 0.000 1.141 259 D HN 0.530 nan 8.370 nan 0.000 0.552 260 A N 0.598 123.655 122.820 0.396 0.000 1.948 260 A HA -0.236 4.084 4.320 0.000 0.000 0.220 260 A C 1.702 179.567 177.584 0.469 0.000 1.177 260 A CA 1.506 53.855 52.037 0.519 0.000 0.636 260 A CB -0.507 18.714 19.000 0.368 0.000 0.815 260 A HN 0.448 nan 8.150 nan 0.000 0.449 261 N N 0.124 118.978 118.700 0.256 0.000 2.223 261 N HA -0.065 4.675 4.740 0.000 0.000 0.185 261 N C 1.580 177.132 175.510 0.069 0.000 1.016 261 N CA 1.419 54.556 53.050 0.145 0.000 0.863 261 N CB -0.386 38.151 38.487 0.083 0.000 0.983 261 N HN 0.506 nan 8.380 nan 0.000 0.429 262 A N -1.000 121.815 122.820 -0.009 0.000 2.238 262 A HA 0.078 4.398 4.320 0.000 0.000 0.210 262 A C 0.972 178.466 177.584 -0.150 0.000 1.179 262 A CA 0.184 52.143 52.037 -0.130 0.000 0.827 262 A CB -0.166 18.691 19.000 -0.239 0.000 0.856 262 A HN 0.187 nan 8.150 nan 0.000 0.488 263 Y N -1.144 119.258 120.300 0.169 0.000 2.478 263 Y HA 0.101 4.651 4.550 0.000 0.000 0.261 263 Y C 2.675 178.462 175.900 -0.188 0.000 1.127 263 Y CA 0.237 58.429 58.100 0.153 0.000 1.288 263 Y CB -0.261 38.423 38.460 0.374 0.000 1.084 263 Y HN 0.329 nan 8.280 nan 0.000 0.530 264 S N 0.317 115.916 115.700 -0.168 0.000 2.356 264 S HA -0.227 4.243 4.470 0.000 0.000 0.223 264 S C 2.238 176.681 174.600 -0.261 0.000 1.032 264 S CA 1.708 59.587 58.200 -0.536 0.000 1.005 264 S CB -0.110 62.987 63.200 -0.172 0.000 0.867 264 S HN 0.455 nan 8.310 nan 0.000 0.449 265 K N 0.420 120.760 120.400 -0.101 0.000 2.009 265 K HA -0.145 4.175 4.320 0.000 0.000 0.210 265 K C 1.720 178.302 176.600 -0.030 0.000 1.049 265 K CA 1.929 58.185 56.287 -0.053 0.000 0.929 265 K CB -0.308 32.182 32.500 -0.016 0.000 0.714 265 K HN 0.276 nan 8.250 nan 0.000 0.440 266 D N -0.136 120.286 120.400 0.037 0.000 2.133 266 D HA -0.190 4.450 4.640 0.000 0.000 0.195 266 D C 1.614 177.926 176.300 0.019 0.000 0.997 266 D CA 0.991 55.043 54.000 0.086 0.000 0.840 266 D CB -0.221 40.739 40.800 0.268 0.000 0.947 266 D HN 0.184 nan 8.370 nan 0.000 0.452 267 F N 1.411 121.239 119.950 -0.204 0.000 2.146 267 F HA -0.112 4.415 4.527 0.000 0.000 0.298 267 F C 2.337 178.014 175.800 -0.205 0.000 1.096 267 F CA 1.283 59.133 58.000 -0.251 0.000 1.275 267 F CB -0.269 38.463 39.000 -0.447 0.000 1.008 267 F HN -0.078 nan 8.300 nan 0.000 0.480 268 Q N -0.194 119.474 119.800 -0.220 0.000 2.181 268 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 268 Q C 1.586 177.455 176.000 -0.218 0.000 0.980 268 Q CA 1.847 57.503 55.803 -0.245 0.000 0.862 268 Q CB -0.248 28.400 28.738 -0.150 0.000 0.905 268 Q HN 0.561 nan 8.270 nan 0.000 0.429 269 E N -1.031 119.073 120.200 -0.160 0.000 2.479 269 E HA 0.100 4.450 4.350 0.000 0.000 0.193 269 E C 0.487 177.010 176.600 -0.129 0.000 1.049 269 E CA 0.232 56.563 56.400 -0.115 0.000 0.870 269 E CB 0.656 30.321 29.700 -0.058 0.000 0.944 269 E HN 0.449 nan 8.360 nan 0.000 0.492 270 G N 2.214 110.895 108.800 -0.199 0.000 2.160 270 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 270 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 270 G C 0.690 175.518 174.900 -0.120 0.000 1.022 270 G CA 0.508 45.495 45.100 -0.188 0.000 0.741 270 G HN 0.236 nan 8.290 nan 0.000 0.508 271 K N -0.256 120.082 120.400 -0.104 0.000 2.379 271 K HA 0.246 4.566 4.320 0.000 0.000 0.194 271 K C 1.259 177.695 176.600 -0.274 0.000 1.031 271 K CA 0.975 57.215 56.287 -0.078 0.000 1.037 271 K CB 0.327 32.852 32.500 0.042 0.000 0.824 271 K HN 0.624 nan 8.250 nan 0.000 0.516 272 S N -1.470 114.060 115.700 -0.284 0.000 2.632 272 S HA 0.626 5.096 4.470 0.000 0.000 0.289 272 S C 0.393 175.022 174.600 0.047 0.000 1.115 272 S CA -0.764 57.194 58.200 -0.403 0.000 0.889 272 S CB 2.005 64.840 63.200 -0.609 0.000 1.116 272 S HN 0.001 nan 8.310 nan 0.000 0.486 273 A N 0.483 123.373 122.820 0.116 0.000 1.956 273 A HA 0.587 4.907 4.320 0.000 0.000 0.212 273 A C 0.768 178.766 177.584 0.690 0.000 1.188 273 A CA 0.769 53.027 52.037 0.369 0.000 0.675 273 A CB -0.333 18.772 19.000 0.176 0.000 0.845 273 A HN 1.321 nan 8.150 nan 0.000 0.455 274 V N -1.196 118.971 119.914 0.422 0.000 2.876 274 V HA 0.746 4.866 4.120 0.000 0.000 0.312 274 V C -2.070 173.839 176.094 -0.307 0.000 1.085 274 V CA -0.927 61.467 62.300 0.156 0.000 0.945 274 V CB 1.967 33.917 31.823 0.211 0.000 1.017 274 V HN 0.364 nan 8.190 nan 0.000 0.428 275 F N 6.606 126.034 119.950 -0.870 0.000 2.612 275 F HA 0.644 5.172 4.527 0.000 0.000 0.332 275 F C -1.245 174.267 175.800 -0.480 0.000 1.167 275 F CA -1.742 55.771 58.000 -0.811 0.000 0.970 275 F CB 1.452 39.659 39.000 -1.322 0.000 1.234 275 F HN 0.433 nan 8.300 nan 0.000 0.453 276 F N 5.395 125.184 119.950 -0.268 0.000 2.515 276 F HA 0.356 4.883 4.527 0.000 0.000 0.353 276 F C 0.349 175.887 175.800 -0.436 0.000 1.213 276 F CA -0.284 57.582 58.000 -0.223 0.000 1.194 276 F CB -0.316 38.692 39.000 0.014 0.000 1.488 276 F HN 0.409 nan 8.300 nan 0.000 0.619 277 N N 0.370 118.836 118.700 -0.390 0.000 2.525 277 N HA 0.585 5.325 4.740 0.000 0.000 0.270 277 N C -0.046 175.230 175.510 -0.389 0.000 1.321 277 N CA -0.461 52.340 53.050 -0.415 0.000 0.797 277 N CB 1.827 39.850 38.487 -0.773 0.000 1.529 277 N HN 0.455 nan 8.380 nan 0.000 0.491 278 G N -0.726 107.456 108.800 -1.029 0.000 2.621 278 G HA2 0.262 4.222 3.960 0.000 0.000 0.271 278 G HA3 0.262 4.222 3.960 0.000 0.000 0.271 278 G C 1.338 175.622 174.900 -1.026 0.000 1.236 278 G CA 0.071 44.185 45.100 -1.643 0.000 0.958 278 G HN 0.560 nan 8.290 nan 0.000 0.512 279 V N -2.739 116.826 119.914 -0.582 0.000 2.594 279 V HA -0.134 3.986 4.120 0.000 0.000 0.253 279 V C 2.186 178.349 176.094 0.116 0.000 1.069 279 V CA 1.996 64.286 62.300 -0.017 0.000 1.082 279 V CB -1.393 30.479 31.823 0.081 0.000 0.680 279 V HN 0.895 nan 8.190 nan 0.000 0.469 280 W N 1.432 122.849 121.300 0.195 0.000 2.538 280 W HA 0.308 4.968 4.660 0.000 0.000 0.254 280 W C 2.057 178.689 176.519 0.189 0.000 1.249 280 W CA 0.733 58.183 57.345 0.175 0.000 1.253 280 W CB -0.958 28.596 29.460 0.156 0.000 1.130 280 W HN 0.234 nan 8.180 nan 0.000 0.618 281 A N 0.573 123.356 122.820 -0.061 0.000 2.209 281 A HA -0.047 4.273 4.320 0.000 0.000 0.212 281 A C 2.069 179.535 177.584 -0.196 0.000 1.158 281 A CA 1.345 53.328 52.037 -0.089 0.000 0.742 281 A CB -0.841 17.996 19.000 -0.271 0.000 0.790 281 A HN 0.274 nan 8.150 nan 0.000 0.472 282 S N 0.003 115.658 115.700 -0.074 0.000 2.374 282 S HA -0.159 4.311 4.470 0.000 0.000 0.227 282 S C 2.056 176.602 174.600 -0.090 0.000 1.037 282 S CA 1.396 59.535 58.200 -0.102 0.000 1.024 282 S CB -0.547 62.723 63.200 0.116 0.000 0.861 282 S HN 0.783 nan 8.310 nan 0.000 0.456 283 G N 1.711 110.514 108.800 0.005 0.000 2.432 283 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 283 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 283 G C 0.703 175.608 174.900 0.010 0.000 1.135 283 G CA 0.512 45.625 45.100 0.021 0.000 0.767 283 G HN 0.345 nan 8.290 nan 0.000 0.550 287 K N 2.199 122.548 120.400 -0.084 0.000 2.148 287 K HA 0.156 4.477 4.320 0.000 0.000 0.204 287 K C 0.367 176.915 176.600 -0.088 0.000 1.050 287 K CA 0.755 56.998 56.287 -0.073 0.000 0.942 287 K CB -0.462 31.998 32.500 -0.067 0.000 0.724 287 K HN 0.494 nan 8.250 nan 0.000 0.446 288 N N 1.187 119.816 118.700 -0.119 0.000 2.476 288 N HA 0.131 4.871 4.740 0.000 0.000 0.257 288 N C -2.361 173.071 175.510 -0.130 0.000 0.970 288 N CA -2.100 50.867 53.050 -0.138 0.000 0.938 288 N CB 1.641 40.008 38.487 -0.199 0.000 1.144 288 N HN -0.203 nan 8.380 nan 0.000 0.500 289 P HA 0.113 nan 4.420 nan 0.000 0.245 289 P C 0.638 177.874 177.300 -0.106 0.000 1.212 289 P CA 0.458 63.507 63.100 -0.086 0.000 0.774 289 P CB 0.464 32.126 31.700 -0.064 0.000 0.999 290 S N -0.476 115.141 115.700 -0.139 0.000 2.489 290 S HA 0.028 4.498 4.470 0.000 0.000 0.228 290 S C 0.796 175.262 174.600 -0.223 0.000 0.995 290 S CA 0.391 58.494 58.200 -0.161 0.000 0.934 290 S CB -0.703 62.400 63.200 -0.162 0.000 0.771 290 S HN 0.131 nan 8.310 nan 0.000 0.522 291 L N -0.266 120.825 121.223 -0.220 0.000 2.322 291 L HA 0.951 5.292 4.340 0.000 0.000 0.279 291 L C -0.398 176.437 176.870 -0.058 0.000 1.036 291 L CA -0.971 53.752 54.840 -0.195 0.000 0.807 291 L CB 1.037 42.964 42.059 -0.221 0.000 1.226 291 L HN -0.094 nan 8.230 nan 0.000 0.433 292 A N 2.266 125.008 122.820 -0.131 0.000 2.498 292 A HA 0.980 5.300 4.320 0.000 0.000 0.298 292 A C -2.876 174.729 177.584 0.035 0.000 1.075 292 A CA -1.583 50.407 52.037 -0.079 0.000 0.714 292 A CB 1.743 20.523 19.000 -0.368 0.000 1.299 292 A HN 0.607 nan 8.150 nan 0.000 0.407 293 P HA 0.485 nan 4.420 nan 0.000 0.275 293 P C 0.109 177.238 177.300 -0.285 0.000 1.227 293 P CA 0.281 63.008 63.100 -0.622 0.000 0.781 293 P CB 1.610 32.853 31.700 -0.762 0.000 0.906 294 G N 1.505 110.076 108.800 -0.380 0.000 2.788 294 G HA2 0.744 4.705 3.960 0.000 0.000 0.293 294 G HA3 0.744 4.705 3.960 0.000 0.000 0.293 294 G C -0.839 173.822 174.900 -0.398 0.000 1.392 294 G CA -0.956 43.930 45.100 -0.357 0.000 0.810 294 G HN 0.586 nan 8.290 nan 0.000 0.508 295 I N -3.273 117.093 120.570 -0.340 0.000 3.516 295 I HA 0.729 4.899 4.170 0.000 0.000 0.297 295 I C -0.968 175.004 176.117 -0.240 0.000 1.139 295 I CA -1.663 59.478 61.300 -0.266 0.000 1.020 295 I CB 1.524 39.480 38.000 -0.074 0.000 1.341 295 I HN 0.424 nan 8.210 nan 0.000 0.490 296 Y N 0.207 120.509 120.300 0.004 0.000 2.316 296 Y HA 0.452 5.002 4.550 0.000 0.000 0.324 296 Y C -2.166 173.794 175.900 0.101 0.000 1.267 296 Y CA -1.924 56.207 58.100 0.051 0.000 1.311 296 Y CB -0.093 38.345 38.460 -0.037 0.000 1.267 296 Y HN 0.262 nan 8.280 nan 0.000 0.516 297 P HA -0.043 nan 4.420 nan 0.000 0.264 297 P C -0.150 177.264 177.300 0.190 0.000 1.179 297 P CA 1.646 64.905 63.100 0.265 0.000 0.763 297 P CB 0.384 32.208 31.700 0.207 0.000 0.806 298 A N 3.046 125.965 122.820 0.164 0.000 2.887 298 A HA -0.010 4.310 4.320 0.000 0.000 0.257 298 A C 1.280 178.909 177.584 0.075 0.000 1.372 298 A CA 1.083 53.183 52.037 0.106 0.000 0.879 298 A CB -2.448 16.605 19.000 0.088 0.000 1.082 298 A HN 1.193 nan 8.150 nan 0.000 0.703 299 G N -2.759 106.088 108.800 0.078 0.000 2.273 299 G HA2 0.065 4.025 3.960 0.000 0.000 0.280 299 G HA3 0.065 4.025 3.960 0.000 0.000 0.280 299 G C 0.170 175.099 174.900 0.048 0.000 1.047 299 G CA 0.581 45.708 45.100 0.045 0.000 0.869 299 G HN 1.853 nan 8.290 nan 0.000 0.502 300 V N -0.257 119.706 119.914 0.081 0.000 2.532 300 V HA 0.892 5.012 4.120 0.000 0.000 0.295 300 V C 0.620 176.791 176.094 0.128 0.000 1.041 300 V CA -0.010 62.328 62.300 0.064 0.000 0.926 300 V CB 1.597 33.430 31.823 0.017 0.000 0.992 300 V HN 1.309 nan 8.190 nan 0.000 0.457 301 A N 4.408 127.273 122.820 0.076 0.000 2.527 301 A HA 0.899 5.219 4.320 0.000 0.000 0.293 301 A C -1.008 176.595 177.584 0.032 0.000 1.117 301 A CA -0.740 51.368 52.037 0.117 0.000 0.723 301 A CB 1.266 20.316 19.000 0.084 0.000 1.313 301 A HN 0.707 nan 8.150 nan 0.000 0.411 302 I N 1.184 121.788 120.570 0.058 0.000 2.331 302 I HA 0.429 4.599 4.170 0.000 0.000 0.292 302 I C 0.343 176.533 176.117 0.122 0.000 0.998 302 I CA 0.044 61.378 61.300 0.056 0.000 1.267 302 I CB 1.738 39.793 38.000 0.090 0.000 1.386 302 I HN 0.429 nan 8.210 nan 0.000 0.476 303 S N 4.973 120.733 115.700 0.100 0.000 2.652 303 S HA 0.595 5.066 4.470 0.000 0.000 0.252 303 S C -0.518 174.154 174.600 0.121 0.000 1.219 303 S CA -0.487 57.789 58.200 0.127 0.000 1.151 303 S CB 0.415 63.665 63.200 0.083 0.000 1.080 303 S HN 0.735 nan 8.310 nan 0.000 0.481 304 S N 2.867 118.683 115.700 0.192 0.000 2.732 304 S HA 0.644 5.114 4.470 0.000 0.000 0.293 304 S C 0.663 175.398 174.600 0.225 0.000 1.159 304 S CA -0.593 57.694 58.200 0.146 0.000 0.847 304 S CB 1.271 64.502 63.200 0.053 0.000 1.169 304 S HN 0.368 nan 8.310 nan 0.000 0.501 305 S N 0.154 115.957 115.700 0.172 0.000 2.371 305 S HA 0.566 5.036 4.470 0.000 0.000 0.219 305 S C 1.165 175.979 174.600 0.356 0.000 1.040 305 S CA 0.462 58.800 58.200 0.231 0.000 0.958 305 S CB -1.057 62.240 63.200 0.162 0.000 0.860 305 S HN 1.873 nan 8.310 nan 0.000 0.487 306 G N 0.371 109.258 108.800 0.144 0.000 2.746 306 G HA2 0.188 4.149 3.960 0.000 0.000 0.685 306 G HA3 0.188 4.149 3.960 0.000 0.000 0.685 306 G C -0.093 174.775 174.900 -0.053 0.000 1.350 306 G CA -0.813 44.282 45.100 -0.010 0.000 0.837 306 G HN 0.728 nan 8.290 nan 0.000 0.564 307 G N -0.440 108.252 108.800 -0.181 0.000 2.444 307 G HA2 0.791 4.751 3.960 0.000 0.000 0.268 307 G HA3 0.791 4.751 3.960 0.000 0.000 0.268 307 G C 0.740 175.484 174.900 -0.259 0.000 1.203 307 G CA 0.745 45.773 45.100 -0.120 0.000 0.835 307 G HN 1.874 nan 8.290 nan 0.000 0.543 308 G N -0.056 108.730 108.800 -0.024 0.000 3.418 308 G HA2 0.384 4.344 3.960 0.000 0.000 0.179 308 G HA3 0.384 4.344 3.960 0.000 0.000 0.179 308 G C -0.328 174.699 174.900 0.210 0.000 1.212 308 G CA -0.833 44.322 45.100 0.091 0.000 0.935 308 G HN 0.652 nan 8.290 nan 0.000 0.716 309 I N 2.412 123.136 120.570 0.257 0.000 2.581 309 I HA 0.269 4.439 4.170 0.000 0.000 0.285 309 I C -0.357 175.908 176.117 0.247 0.000 1.129 309 I CA 0.686 62.154 61.300 0.280 0.000 1.397 309 I CB 0.741 38.859 38.000 0.197 0.000 1.399 309 I HN 0.106 nan 8.210 nan 0.000 0.537 310 T N 7.616 122.353 114.554 0.304 0.000 2.879 310 T HA 0.559 4.909 4.350 0.000 0.000 0.290 310 T C -0.441 174.494 174.700 0.392 0.000 0.993 310 T CA -0.475 61.816 62.100 0.320 0.000 0.975 310 T CB 1.827 70.926 68.868 0.385 0.000 0.981 310 T HN 0.477 nan 8.240 nan 0.000 0.439 311 I N 1.066 121.804 120.570 0.280 0.000 2.509 311 I HA 0.721 4.891 4.170 0.000 0.000 0.293 311 I C 0.061 176.284 176.117 0.176 0.000 1.020 311 I CA -0.587 60.867 61.300 0.256 0.000 1.088 311 I CB 1.964 40.059 38.000 0.158 0.000 1.267 311 I HN 0.611 nan 8.210 nan 0.000 0.430 312 S N 3.882 119.754 115.700 0.286 0.000 2.560 312 S HA 0.091 4.561 4.470 0.000 0.000 0.284 312 S C 0.985 175.625 174.600 0.066 0.000 1.327 312 S CA 0.004 58.327 58.200 0.206 0.000 1.055 312 S CB 0.966 64.339 63.200 0.288 0.000 0.868 312 S HN 0.779 nan 8.310 nan 0.000 0.506 313 S N 3.317 119.019 115.700 0.003 0.000 2.496 313 S HA 0.138 4.608 4.470 0.000 0.000 0.224 313 S C 0.655 175.272 174.600 0.029 0.000 0.996 313 S CA 0.469 58.672 58.200 0.005 0.000 0.927 313 S CB 0.021 63.207 63.200 -0.022 0.000 0.774 313 S HN 0.624 nan 8.310 nan 0.000 0.524 317 E N 1.056 121.272 120.200 0.026 0.000 2.085 317 E HA 0.030 4.381 4.350 0.000 0.000 0.194 317 E C 2.225 178.841 176.600 0.026 0.000 0.994 317 E CA 2.498 58.913 56.400 0.026 0.000 0.801 317 E CB -1.273 28.443 29.700 0.027 0.000 0.743 317 E HN 1.471 nan 8.360 nan 0.000 0.453 318 A N 1.556 124.393 122.820 0.028 0.000 1.898 318 A HA -0.139 4.182 4.320 0.000 0.000 0.216 318 A C 2.318 179.920 177.584 0.029 0.000 1.181 318 A CA 2.145 54.200 52.037 0.029 0.000 0.620 318 A CB -0.240 18.778 19.000 0.029 0.000 0.819 318 A HN 0.575 nan 8.150 nan 0.000 0.442 319 K N -0.504 119.915 120.400 0.032 0.000 2.314 319 K HA -0.008 4.312 4.320 0.000 0.000 0.198 319 K C 1.965 178.587 176.600 0.036 0.000 1.045 319 K CA 0.996 57.306 56.287 0.039 0.000 0.988 319 K CB -0.217 32.309 32.500 0.042 0.000 0.783 319 K HN 0.545 nan 8.250 nan 0.000 0.484 320 Q N 2.647 122.462 119.800 0.025 0.000 2.079 320 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 320 Q C 2.000 177.983 176.000 -0.029 0.000 0.974 320 Q CA 1.804 57.612 55.803 0.008 0.000 0.840 320 Q CB 0.046 28.790 28.738 0.010 0.000 0.898 320 Q HN 0.511 nan 8.270 nan 0.000 0.430 321 K N -0.258 120.132 120.400 -0.016 0.000 2.228 321 K HA -0.105 4.216 4.320 0.000 0.000 0.202 321 K C 1.971 178.558 176.600 -0.023 0.000 1.051 321 K CA 0.929 57.196 56.287 -0.033 0.000 0.960 321 K CB -0.224 32.288 32.500 0.020 0.000 0.743 321 K HN 0.192 nan 8.250 nan 0.000 0.458 322 L N 1.464 122.689 121.223 0.004 0.000 2.109 322 L HA 0.048 4.388 4.340 0.000 0.000 0.207 322 L C 2.425 179.333 176.870 0.063 0.000 1.086 322 L CA 1.579 56.426 54.840 0.012 0.000 0.760 322 L CB -0.405 41.661 42.059 0.011 0.000 0.910 322 L HN 0.282 nan 8.230 nan 0.000 0.437 323 A N -0.515 122.329 122.820 0.040 0.000 1.930 323 A HA -0.122 4.198 4.320 0.000 0.000 0.217 323 A C 2.218 179.797 177.584 -0.008 0.000 1.175 323 A CA 1.820 53.890 52.037 0.055 0.000 0.627 323 A CB -0.804 18.234 19.000 0.063 0.000 0.815 323 A HN 0.483 nan 8.150 nan 0.000 0.443 324 L N -0.803 120.322 121.223 -0.163 0.000 2.156 324 L HA -0.155 4.185 4.340 0.000 0.000 0.208 324 L C 2.480 179.211 176.870 -0.232 0.000 1.095 324 L CA 1.261 55.830 54.840 -0.453 0.000 0.770 324 L CB -0.484 40.914 42.059 -1.102 0.000 0.914 324 L HN 0.453 nan 8.230 nan 0.000 0.439 325 E N -0.380 119.808 120.200 -0.021 0.000 2.110 325 E HA -0.256 4.094 4.350 0.000 0.000 0.193 325 E C 1.956 178.694 176.600 0.230 0.000 0.988 325 E CA 1.262 57.784 56.400 0.203 0.000 0.804 325 E CB -0.107 29.716 29.700 0.205 0.000 0.745 325 E HN 0.368 nan 8.360 nan 0.000 0.458 326 F N 1.233 121.057 119.950 -0.210 0.000 2.186 326 F HA -0.120 4.407 4.527 0.000 0.000 0.299 326 F C 1.997 177.620 175.800 -0.295 0.000 1.090 326 F CA 0.748 58.302 58.000 -0.742 0.000 1.307 326 F CB -0.203 38.133 39.000 -1.106 0.000 1.019 326 F HN -0.007 nan 8.300 nan 0.000 0.489 327 L N 1.158 122.253 121.223 -0.214 0.000 2.012 327 L HA -0.181 4.159 4.340 0.000 0.000 0.210 327 L C 2.410 179.243 176.870 -0.061 0.000 1.073 327 L CA 2.425 57.169 54.840 -0.160 0.000 0.748 327 L CB -1.170 40.886 42.059 -0.005 0.000 0.891 327 L HN 0.170 nan 8.230 nan 0.000 0.431 328 K N -0.966 119.494 120.400 0.101 0.000 2.063 328 K HA -0.251 4.069 4.320 0.000 0.000 0.208 328 K C 1.073 177.725 176.600 0.088 0.000 1.048 328 K CA 1.393 57.776 56.287 0.159 0.000 0.928 328 K CB -0.675 32.000 32.500 0.292 0.000 0.713 328 K HN 0.452 nan 8.250 nan 0.000 0.442 332 S N 0.754 116.371 115.700 -0.138 0.000 2.603 332 S HA 0.323 4.793 4.470 0.000 0.000 0.268 332 S C 0.879 175.414 174.600 -0.110 0.000 1.317 332 S CA -0.350 57.786 58.200 -0.107 0.000 1.012 332 S CB 0.915 64.050 63.200 -0.108 0.000 0.926 332 S HN 0.045 nan 8.310 nan 0.000 0.539 333 D N 1.118 121.472 120.400 -0.077 0.000 2.116 333 D HA -0.113 4.527 4.640 0.000 0.000 0.193 333 D C 1.296 177.553 176.300 -0.073 0.000 0.998 333 D CA 1.646 55.606 54.000 -0.066 0.000 0.836 333 D CB -0.385 40.385 40.800 -0.049 0.000 0.951 333 D HN 0.644 nan 8.370 nan 0.000 0.449 334 D N -0.327 120.024 120.400 -0.081 0.000 2.149 334 D HA -0.063 4.578 4.640 0.000 0.000 0.201 334 D C 2.258 178.489 176.300 -0.115 0.000 0.972 334 D CA 0.307 54.259 54.000 -0.079 0.000 0.835 334 D CB -0.156 40.607 40.800 -0.062 0.000 0.966 334 D HN 0.092 nan 8.370 nan 0.000 0.476 335 V N 0.569 120.367 119.914 -0.194 0.000 2.453 335 V HA -0.184 3.936 4.120 0.000 0.000 0.247 335 V C 2.333 178.332 176.094 -0.159 0.000 1.048 335 V CA 1.274 63.423 62.300 -0.251 0.000 1.049 335 V CB -0.341 31.192 31.823 -0.482 0.000 0.672 335 V HN 0.040 nan 8.190 nan 0.000 0.457 336 Q N 0.080 119.806 119.800 -0.124 0.000 2.224 336 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 336 Q C 2.216 178.212 176.000 -0.007 0.000 0.970 336 Q CA 1.484 57.249 55.803 -0.064 0.000 0.865 336 Q CB -0.375 28.327 28.738 -0.060 0.000 0.922 336 Q HN 0.596 nan 8.270 nan 0.000 0.445 337 K N -0.679 119.713 120.400 -0.014 0.000 2.097 337 K HA -0.103 4.217 4.320 0.000 0.000 0.206 337 K C 1.649 178.276 176.600 0.046 0.000 1.049 337 K CA 1.195 57.504 56.287 0.036 0.000 0.933 337 K CB 0.099 32.604 32.500 0.009 0.000 0.717 337 K HN 0.078 nan 8.250 nan 0.000 0.442 338 V N 1.754 121.656 119.914 -0.019 0.000 2.427 338 V HA -0.239 3.881 4.120 0.000 0.000 0.248 338 V C 2.283 178.346 176.094 -0.052 0.000 1.051 338 V CA 1.152 63.422 62.300 -0.049 0.000 1.048 338 V CB -0.373 31.397 31.823 -0.089 0.000 0.666 338 V HN 0.336 nan 8.190 nan 0.000 0.456 339 I N -0.545 120.004 120.570 -0.036 0.000 2.264 339 I HA -0.238 3.932 4.170 0.000 0.000 0.248 339 I C 2.284 178.441 176.117 0.066 0.000 1.111 339 I CA 2.023 63.313 61.300 -0.016 0.000 1.382 339 I CB -0.964 37.028 38.000 -0.012 0.000 1.060 339 I HN 0.377 nan 8.210 nan 0.000 0.418 340 F N 1.698 121.625 119.950 -0.039 0.000 2.179 340 F HA -0.048 4.480 4.527 0.000 0.000 0.292 340 F C 2.491 178.285 175.800 -0.011 0.000 1.089 340 F CA 1.335 59.328 58.000 -0.011 0.000 1.295 340 F CB -0.061 38.934 39.000 -0.009 0.000 1.041 340 F HN 0.028 nan 8.300 nan 0.000 0.487 341 E N -0.265 119.887 120.200 -0.080 0.000 2.086 341 E HA -0.109 4.241 4.350 0.000 0.000 0.190 341 E C 1.871 178.373 176.600 -0.163 0.000 0.975 341 E CA 0.883 57.185 56.400 -0.164 0.000 0.813 341 E CB 0.081 29.770 29.700 -0.018 0.000 0.768 341 E HN 0.187 nan 8.360 nan 0.000 0.457 342 K N 0.328 120.654 120.400 -0.124 0.000 2.108 342 K HA 0.082 4.402 4.320 0.000 0.000 0.204 342 K C 0.394 176.898 176.600 -0.160 0.000 1.036 342 K CA 0.198 56.406 56.287 -0.132 0.000 0.965 342 K CB 0.213 32.639 32.500 -0.123 0.000 0.804 342 K HN -0.145 nan 8.250 nan 0.000 0.454 343 V N 1.540 121.356 119.914 -0.164 0.000 2.572 343 V HA 0.196 4.316 4.120 0.000 0.000 0.291 343 V C 0.924 176.957 176.094 -0.101 0.000 1.039 343 V CA -0.164 62.040 62.300 -0.160 0.000 1.055 343 V CB 0.869 32.596 31.823 -0.161 0.000 0.969 343 V HN 0.418 nan 8.190 nan 0.000 0.482 344 G N 3.642 112.415 108.800 -0.045 0.000 3.541 344 G HA2 0.550 4.510 3.960 0.000 0.000 0.253 344 G HA3 0.550 4.510 3.960 0.000 0.000 0.253 344 G C 0.149 175.107 174.900 0.097 0.000 1.017 344 G CA 0.535 45.613 45.100 -0.036 0.000 1.832 344 G HN 1.023 nan 8.290 nan 0.000 0.649 345 A N 0.812 123.700 122.820 0.113 0.000 2.435 345 A HA 0.715 5.035 4.320 0.000 0.000 0.296 345 A C -0.435 177.318 177.584 0.282 0.000 1.147 345 A CA -0.927 51.254 52.037 0.240 0.000 0.775 345 A CB 1.245 20.372 19.000 0.211 0.000 1.340 345 A HN 0.269 nan 8.150 nan 0.000 0.427 346 N N 1.588 120.457 118.700 0.282 0.000 2.401 346 N HA 0.390 5.130 4.740 0.000 0.000 0.255 346 N C -2.526 173.068 175.510 0.141 0.000 1.110 346 N CA -1.620 51.577 53.050 0.244 0.000 0.949 346 N CB 0.816 39.429 38.487 0.209 0.000 1.110 346 N HN 0.334 nan 8.380 nan 0.000 0.490 347 P HA 0.042 nan 4.420 nan 0.000 0.271 347 P C 0.282 177.590 177.300 0.013 0.000 1.218 347 P CA -0.107 63.019 63.100 0.043 0.000 0.780 347 P CB 0.913 32.627 31.700 0.023 0.000 0.901 348 S N 1.167 116.866 115.700 -0.000 0.000 2.436 348 S HA -0.081 4.389 4.470 0.000 0.000 0.228 348 S C 0.977 175.575 174.600 -0.002 0.000 1.014 348 S CA 0.226 58.432 58.200 0.010 0.000 0.950 348 S CB -0.771 62.442 63.200 0.021 0.000 0.784 348 S HN 0.441 nan 8.310 nan 0.000 0.504 349 N N 2.510 121.197 118.700 -0.022 0.000 2.431 349 N HA 0.094 4.834 4.740 0.000 0.000 0.265 349 N C 0.269 175.750 175.510 -0.049 0.000 1.184 349 N CA 0.168 53.195 53.050 -0.038 0.000 0.943 349 N CB 0.699 39.157 38.487 -0.050 0.000 1.080 349 N HN 0.460 nan 8.380 nan 0.000 0.477 350 E N 2.006 122.177 120.200 -0.047 0.000 2.511 350 E HA -0.005 4.345 4.350 0.000 0.000 0.196 350 E C 0.451 177.012 176.600 -0.065 0.000 1.066 350 E CA 0.153 56.520 56.400 -0.055 0.000 0.871 350 E CB 0.252 29.925 29.700 -0.045 0.000 0.863 350 E HN 0.532 nan 8.360 nan 0.000 0.520 351 N N 0.353 119.015 118.700 -0.065 0.000 2.457 351 N HA -0.040 4.700 4.740 0.000 0.000 0.180 351 N C 0.075 175.540 175.510 -0.075 0.000 1.050 351 N CA 0.356 53.367 53.050 -0.065 0.000 0.906 351 N CB 0.461 38.914 38.487 -0.057 0.000 0.968 351 N HN -0.038 nan 8.380 nan 0.000 0.445 352 V N 2.690 122.550 119.914 -0.091 0.000 2.427 352 V HA 0.046 4.166 4.120 0.000 0.000 0.268 352 V C 0.559 176.548 176.094 -0.175 0.000 1.046 352 V CA -0.635 61.593 62.300 -0.121 0.000 0.970 352 V CB 0.620 32.369 31.823 -0.123 0.000 1.001 352 V HN 0.100 nan 8.190 nan 0.000 0.476 353 N N 4.916 123.519 118.700 -0.162 0.000 2.605 353 N HA 0.095 4.835 4.740 0.000 0.000 0.258 353 N C 0.895 176.233 175.510 -0.286 0.000 1.156 353 N CA 0.113 53.059 53.050 -0.173 0.000 1.008 353 N CB 1.237 39.661 38.487 -0.105 0.000 1.354 353 N HN 0.442 nan 8.380 nan 0.000 0.509 354 V N 3.660 123.322 119.914 -0.420 0.000 2.332 354 V HA -0.235 3.885 4.120 0.000 0.000 0.248 354 V C 2.298 178.183 176.094 -0.349 0.000 1.055 354 V CA 1.597 63.453 62.300 -0.740 0.000 1.038 354 V CB -0.197 31.255 31.823 -0.619 0.000 0.651 354 V HN 0.618 nan 8.190 nan 0.000 0.450 355 K N -0.383 119.917 120.400 -0.168 0.000 2.025 355 K HA -0.231 4.089 4.320 0.000 0.000 0.207 355 K C 2.253 178.837 176.600 -0.026 0.000 1.049 355 K CA 1.824 58.077 56.287 -0.057 0.000 0.933 355 K CB -0.162 32.311 32.500 -0.045 0.000 0.714 355 K HN 0.556 nan 8.250 nan 0.000 0.438 356 E N 0.600 120.771 120.200 -0.048 0.000 2.110 356 E HA -0.192 4.158 4.350 0.000 0.000 0.193 356 E C 1.859 178.465 176.600 0.011 0.000 0.988 356 E CA 0.795 57.183 56.400 -0.020 0.000 0.804 356 E CB 0.125 29.806 29.700 -0.033 0.000 0.745 356 E HN 0.032 nan 8.360 nan 0.000 0.458 357 L N 0.505 121.733 121.223 0.009 0.000 2.093 357 L HA -0.089 4.251 4.340 0.000 0.000 0.208 357 L C 2.401 179.407 176.870 0.226 0.000 1.085 357 L CA 1.427 56.340 54.840 0.123 0.000 0.755 357 L CB -0.568 41.589 42.059 0.164 0.000 0.904 357 L HN 0.066 nan 8.230 nan 0.000 0.435 358 S N -0.975 114.867 115.700 0.236 0.000 2.368 358 S HA -0.159 4.311 4.470 0.000 0.000 0.224 358 S C 1.807 176.470 174.600 0.104 0.000 1.029 358 S CA 0.898 59.225 58.200 0.212 0.000 0.988 358 S CB -0.151 63.177 63.200 0.214 0.000 0.838 358 S HN 0.459 nan 8.310 nan 0.000 0.462 359 E N 1.164 121.405 120.200 0.069 0.000 2.048 359 E HA -0.180 4.170 4.350 0.000 0.000 0.202 359 E C 1.515 178.137 176.600 0.037 0.000 1.021 359 E CA 1.203 57.626 56.400 0.039 0.000 0.825 359 E CB -0.109 29.604 29.700 0.022 0.000 0.756 359 E HN 0.381 nan 8.360 nan 0.000 0.454 360 K N 0.425 120.850 120.400 0.042 0.000 2.458 360 K HA 0.104 4.424 4.320 0.000 0.000 0.194 360 K C 0.325 176.946 176.600 0.034 0.000 1.024 360 K CA -0.258 56.049 56.287 0.032 0.000 1.108 360 K CB 0.583 33.100 32.500 0.027 0.000 0.846 360 K HN -0.115 nan 8.250 nan 0.000 0.518 361 S N 0.271 115.998 115.700 0.045 0.000 2.578 361 S HA 0.127 4.597 4.470 0.000 0.000 0.283 361 S C 0.938 175.548 174.600 0.017 0.000 1.195 361 S CA -0.773 57.447 58.200 0.032 0.000 1.050 361 S CB 1.214 64.439 63.200 0.040 0.000 1.012 361 S HN 0.271 nan 8.310 nan 0.000 0.511 362 S N 2.449 118.152 115.700 0.005 0.000 2.556 362 S HA 0.256 4.726 4.470 0.000 0.000 0.216 362 S C 0.062 174.657 174.600 -0.009 0.000 0.970 362 S CA -0.385 57.815 58.200 -0.001 0.000 0.912 362 S CB -0.073 63.124 63.200 -0.003 0.000 0.790 362 S HN 0.690 nan 8.310 nan 0.000 0.504 363 E N 1.623 121.814 120.200 -0.015 0.000 2.316 363 E HA 0.433 4.783 4.350 0.000 0.000 0.275 363 E C 1.041 177.627 176.600 -0.024 0.000 1.029 363 E CA 0.191 56.574 56.400 -0.028 0.000 0.871 363 E CB 1.417 31.087 29.700 -0.049 0.000 1.022 363 E HN 0.341 nan 8.360 nan 0.000 0.418 364 A N 3.403 126.209 122.820 -0.024 0.000 1.930 364 A HA -0.148 4.172 4.320 0.000 0.000 0.217 364 A C 2.110 179.684 177.584 -0.017 0.000 1.175 364 A CA 1.753 53.781 52.037 -0.017 0.000 0.627 364 A CB -0.345 18.643 19.000 -0.021 0.000 0.815 364 A HN 0.594 nan 8.150 nan 0.000 0.443 365 T N 0.047 114.579 114.554 -0.036 0.000 2.684 365 T HA -0.131 4.219 4.350 0.000 0.000 0.267 365 T C 1.995 176.657 174.700 -0.064 0.000 1.036 365 T CA 2.076 64.148 62.100 -0.046 0.000 1.148 365 T CB -0.582 68.246 68.868 -0.066 0.000 0.863 365 T HN 0.573 nan 8.240 nan 0.000 0.436 366 T N 1.835 116.324 114.554 -0.109 0.000 2.867 366 T HA -0.030 4.321 4.350 0.000 0.000 0.268 366 T C 1.969 176.661 174.700 -0.014 0.000 1.057 366 T CA 0.940 62.941 62.100 -0.166 0.000 1.136 366 T CB -0.098 68.665 68.868 -0.174 0.000 0.874 366 T HN 0.408 nan 8.240 nan 0.000 0.466 367 K N 1.028 121.437 120.400 0.015 0.000 1.985 367 K HA -0.017 4.303 4.320 0.000 0.000 0.210 367 K C 2.382 179.025 176.600 0.071 0.000 1.047 367 K CA 1.334 57.650 56.287 0.048 0.000 0.932 367 K CB -0.289 32.229 32.500 0.029 0.000 0.716 367 K HN 0.342 nan 8.250 nan 0.000 0.439 368 I N 0.123 120.744 120.570 0.084 0.000 2.676 368 I HA -0.147 4.023 4.170 0.000 0.000 0.259 368 I C 1.760 177.991 176.117 0.189 0.000 1.194 368 I CA 1.280 62.666 61.300 0.144 0.000 1.473 368 I CB -0.952 37.180 38.000 0.220 0.000 1.096 368 I HN 0.188 nan 8.210 nan 0.000 0.443 369 L N 1.643 122.960 121.223 0.158 0.000 1.994 369 L HA -0.108 4.232 4.340 0.000 0.000 0.208 369 L C 2.675 179.663 176.870 0.197 0.000 1.071 369 L CA 2.111 57.053 54.840 0.171 0.000 0.745 369 L CB -0.907 41.177 42.059 0.042 0.000 0.892 369 L HN 0.371 nan 8.230 nan 0.000 0.431 370 G N -1.409 107.522 108.800 0.219 0.000 2.422 370 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 370 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 370 G C 1.439 176.399 174.900 0.100 0.000 1.146 370 G CA 0.662 45.889 45.100 0.212 0.000 0.769 370 G HN 0.465 nan 8.290 nan 0.000 0.547 371 Q N 0.029 119.872 119.800 0.071 0.000 2.079 371 Q HA -0.013 4.328 4.340 0.000 0.000 0.200 371 Q C 2.864 178.842 176.000 -0.037 0.000 0.974 371 Q CA 1.376 57.188 55.803 0.015 0.000 0.840 371 Q CB -0.254 28.492 28.738 0.013 0.000 0.898 371 Q HN 0.419 nan 8.270 nan 0.000 0.430 372 A N 0.730 123.521 122.820 -0.049 0.000 1.898 372 A HA -0.153 4.167 4.320 0.000 0.000 0.216 372 A C 1.973 179.504 177.584 -0.087 0.000 1.181 372 A CA 1.184 53.123 52.037 -0.165 0.000 0.620 372 A CB -0.606 18.266 19.000 -0.214 0.000 0.819 372 A HN 0.440 nan 8.150 nan 0.000 0.442 373 I N -0.545 120.030 120.570 0.009 0.000 2.179 373 I HA -0.218 3.952 4.170 0.000 0.000 0.242 373 I C 2.551 178.670 176.117 0.003 0.000 1.088 373 I CA 1.730 63.050 61.300 0.032 0.000 1.357 373 I CB -0.656 37.398 38.000 0.090 0.000 1.051 373 I HN 0.230 nan 8.210 nan 0.000 0.409 374 T N 0.161 114.714 114.554 -0.002 0.000 2.759 374 T HA -0.231 4.119 4.350 0.000 0.000 0.269 374 T C 1.871 176.553 174.700 -0.031 0.000 1.042 374 T CA 1.333 63.424 62.100 -0.014 0.000 1.140 374 T CB -0.230 68.632 68.868 -0.010 0.000 0.864 374 T HN 0.412 nan 8.240 nan 0.000 0.455 375 Q N 0.101 119.868 119.800 -0.055 0.000 2.084 375 Q HA -0.076 4.265 4.340 0.000 0.000 0.202 375 Q C 2.559 178.527 176.000 -0.054 0.000 0.978 375 Q CA 1.217 56.976 55.803 -0.074 0.000 0.844 375 Q CB -0.297 28.364 28.738 -0.127 0.000 0.898 375 Q HN 0.372 nan 8.270 nan 0.000 0.426 376 V N 1.110 120.998 119.914 -0.044 0.000 2.379 376 V HA -0.222 3.898 4.120 0.000 0.000 0.245 376 V C 1.933 178.027 176.094 0.001 0.000 1.044 376 V CA 1.631 63.923 62.300 -0.012 0.000 1.036 376 V CB -0.384 31.442 31.823 0.005 0.000 0.664 376 V HN 0.271 nan 8.190 nan 0.000 0.453 377 K N 0.383 120.783 120.400 -0.001 0.000 2.280 377 K HA -0.074 4.246 4.320 0.000 0.000 0.202 377 K C 1.177 177.774 176.600 -0.005 0.000 1.047 377 K CA 1.049 57.336 56.287 0.001 0.000 0.942 377 K CB -0.112 32.386 32.500 -0.003 0.000 0.739 377 K HN 0.469 nan 8.250 nan 0.000 0.457 378 N N 0.249 118.942 118.700 -0.012 0.000 2.234 378 N HA 0.105 4.845 4.740 0.000 0.000 0.227 378 N C -0.603 174.899 175.510 -0.014 0.000 1.151 378 N CA -0.060 52.982 53.050 -0.014 0.000 0.865 378 N CB 1.024 39.499 38.487 -0.020 0.000 1.066 378 N HN 0.045 nan 8.380 nan 0.000 0.515 379 A N 1.046 123.861 122.820 -0.009 0.000 2.445 379 A HA 0.100 4.420 4.320 0.000 0.000 0.242 379 A C 1.303 178.887 177.584 0.001 0.000 1.075 379 A CA 0.049 52.085 52.037 -0.003 0.000 0.777 379 A CB 0.724 19.729 19.000 0.008 0.000 1.013 379 A HN 0.135 nan 8.150 nan 0.000 0.493 380 K N 0.594 120.997 120.400 0.004 0.000 2.097 380 K HA 0.049 4.369 4.320 0.000 0.000 0.206 380 K C 0.665 177.268 176.600 0.004 0.000 1.049 380 K CA 1.542 57.831 56.287 0.005 0.000 0.933 380 K CB -0.114 32.391 32.500 0.010 0.000 0.717 380 K HN 0.779 nan 8.250 nan 0.000 0.442 381 A N 0.563 123.386 122.820 0.004 0.000 2.475 381 A HA 0.576 4.897 4.320 0.000 0.000 0.301 381 A C -1.479 176.101 177.584 -0.005 0.000 1.059 381 A CA -0.616 51.419 52.037 -0.004 0.000 0.710 381 A CB 2.189 21.183 19.000 -0.011 0.000 1.288 381 A HN -0.070 nan 8.150 nan 0.000 0.408 382 V N 2.314 122.222 119.914 -0.010 0.000 2.638 382 V HA 0.673 4.793 4.120 0.000 0.000 0.306 382 V C -0.566 175.511 176.094 -0.028 0.000 1.052 382 V CA -0.288 62.006 62.300 -0.009 0.000 0.885 382 V CB 1.981 33.809 31.823 0.009 0.000 0.999 382 V HN 1.393 nan 8.190 nan 0.000 0.424 383 V N 5.006 124.890 119.914 -0.049 0.000 2.815 383 V HA 0.833 4.953 4.120 0.000 0.000 0.314 383 V C -2.647 173.403 176.094 -0.073 0.000 1.064 383 V CA -2.323 59.927 62.300 -0.084 0.000 0.952 383 V CB 1.877 33.612 31.823 -0.147 0.000 1.020 383 V HN 0.705 nan 8.190 nan 0.000 0.439 384 P HA 0.306 nan 4.420 nan 0.000 0.278 384 P C -0.108 177.092 177.300 -0.167 0.000 1.266 384 P CA -0.039 63.003 63.100 -0.097 0.000 0.807 384 P CB 0.674 32.312 31.700 -0.103 0.000 1.094 385 T N -2.435 112.019 114.554 -0.167 0.000 2.919 385 T HA 0.102 4.452 4.350 0.000 0.000 0.302 385 T C 1.546 176.070 174.700 -0.293 0.000 1.031 385 T CA -0.563 61.408 62.100 -0.216 0.000 1.127 385 T CB -0.121 68.561 68.868 -0.309 0.000 0.952 385 T HN 0.102 nan 8.240 nan 0.000 0.540 386 V N 2.443 122.186 119.914 -0.286 0.000 2.317 386 V HA -0.219 3.901 4.120 0.000 0.000 0.251 386 V C 2.950 178.962 176.094 -0.135 0.000 1.065 386 V CA 2.455 64.549 62.300 -0.344 0.000 1.049 386 V CB -1.102 30.695 31.823 -0.044 0.000 0.651 386 V HN 1.109 nan 8.190 nan 0.000 0.450 387 S N -0.721 114.917 115.700 -0.105 0.000 2.370 387 S HA -0.237 4.233 4.470 0.000 0.000 0.226 387 S C 1.729 176.243 174.600 -0.143 0.000 1.033 387 S CA 1.919 60.016 58.200 -0.171 0.000 1.011 387 S CB -0.388 62.508 63.200 -0.505 0.000 0.852 387 S HN 0.676 nan 8.310 nan 0.000 0.457 388 D N 0.041 120.328 120.400 -0.187 0.000 2.123 388 D HA -0.021 4.619 4.640 0.000 0.000 0.200 388 D C 1.898 178.163 176.300 -0.058 0.000 0.976 388 D CA 0.969 54.894 54.000 -0.125 0.000 0.831 388 D CB -0.419 40.300 40.800 -0.135 0.000 0.974 388 D HN 0.317 nan 8.370 nan 0.000 0.469 389 V N -0.916 118.937 119.914 -0.103 0.000 2.825 389 V HA -0.021 4.099 4.120 0.000 0.000 0.246 389 V C 0.653 176.881 176.094 0.222 0.000 1.068 389 V CA 0.738 63.021 62.300 -0.029 0.000 1.088 389 V CB 0.028 31.743 31.823 -0.180 0.000 0.733 389 V HN 0.201 nan 8.190 nan 0.000 0.468 390 W N 0.690 122.012 121.300 0.037 0.000 3.103 390 W HA 0.684 5.345 4.660 0.000 0.000 0.325 390 W C 0.959 177.501 176.519 0.039 0.000 1.170 390 W CA 0.165 57.541 57.345 0.051 0.000 1.712 390 W CB -0.792 28.725 29.460 0.094 0.000 1.068 390 W HN 0.382 nan 8.180 nan 0.000 0.592 391 G N 0.139 109.060 108.800 0.202 0.000 2.707 391 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 391 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 391 G C 0.795 175.762 174.900 0.111 0.000 1.315 391 G CA -0.432 44.736 45.100 0.115 0.000 0.832 391 G HN 0.287 nan 8.290 nan 0.000 0.573 392 G N -0.827 108.010 108.800 0.061 0.000 2.422 392 G HA2 0.000 3.960 3.960 0.000 0.000 0.218 392 G HA3 0.000 3.960 3.960 0.000 0.000 0.218 392 G C 1.222 176.206 174.900 0.140 0.000 1.140 392 G CA 1.890 47.033 45.100 0.072 0.000 0.775 392 G HN 0.716 nan 8.290 nan 0.000 0.545 393 D N 0.222 120.687 120.400 0.107 0.000 2.117 393 D HA -0.066 4.574 4.640 0.000 0.000 0.198 393 D C 2.770 179.138 176.300 0.113 0.000 0.982 393 D CA 0.539 54.594 54.000 0.092 0.000 0.828 393 D CB -0.304 40.531 40.800 0.058 0.000 0.967 393 D HN 0.192 nan 8.370 nan 0.000 0.464 394 V N 0.614 120.621 119.914 0.155 0.000 2.358 394 V HA -0.251 3.869 4.120 0.000 0.000 0.246 394 V C 2.293 178.515 176.094 0.214 0.000 1.047 394 V CA 1.763 64.178 62.300 0.191 0.000 1.035 394 V CB -0.594 31.400 31.823 0.285 0.000 0.658 394 V HN 0.254 nan 8.190 nan 0.000 0.452 395 H N 0.881 120.031 119.070 0.134 0.000 2.265 395 H HA -0.221 4.335 4.556 0.000 0.000 0.293 395 H C 2.361 177.725 175.328 0.060 0.000 1.089 395 H CA 2.765 58.866 56.048 0.089 0.000 1.244 395 H CB -0.493 29.301 29.762 0.053 0.000 1.355 395 H HN 0.364 nan 8.280 nan 0.000 0.485 396 T N 0.392 114.985 114.554 0.064 0.000 2.746 396 T HA -0.151 4.199 4.350 0.000 0.000 0.267 396 T C 2.230 176.912 174.700 -0.030 0.000 1.039 396 T CA 1.424 63.521 62.100 -0.006 0.000 1.142 396 T CB -0.790 68.123 68.868 0.074 0.000 0.866 396 T HN 0.581 nan 8.240 nan 0.000 0.444 397 A N 1.129 123.951 122.820 0.004 0.000 1.877 397 A HA -0.037 4.283 4.320 0.000 0.000 0.216 397 A C 2.298 179.857 177.584 -0.041 0.000 1.186 397 A CA 1.291 53.324 52.037 -0.007 0.000 0.620 397 A CB -0.789 18.220 19.000 0.014 0.000 0.822 397 A HN 0.526 nan 8.150 nan 0.000 0.443 398 I N -0.469 120.065 120.570 -0.061 0.000 2.226 398 I HA -0.246 3.924 4.170 0.000 0.000 0.245 398 I C 2.326 178.347 176.117 -0.160 0.000 1.100 398 I CA 1.224 62.436 61.300 -0.147 0.000 1.374 398 I CB -0.322 37.560 38.000 -0.196 0.000 1.057 398 I HN 0.308 nan 8.210 nan 0.000 0.413 399 I N 0.940 121.412 120.570 -0.162 0.000 2.163 399 I HA -0.353 3.817 4.170 0.000 0.000 0.243 399 I C 2.118 178.202 176.117 -0.054 0.000 1.085 399 I CA 1.933 63.159 61.300 -0.124 0.000 1.347 399 I CB -0.571 37.324 38.000 -0.176 0.000 1.044 399 I HN 0.335 nan 8.210 nan 0.000 0.408 400 N N 0.577 119.250 118.700 -0.045 0.000 2.120 400 N HA -0.175 4.565 4.740 0.000 0.000 0.188 400 N C 1.963 177.463 175.510 -0.017 0.000 1.024 400 N CA 1.183 54.223 53.050 -0.017 0.000 0.852 400 N CB -0.200 38.280 38.487 -0.012 0.000 1.003 400 N HN 0.344 nan 8.380 nan 0.000 0.424 401 A N 1.327 124.124 122.820 -0.038 0.000 1.902 401 A HA -0.073 4.247 4.320 0.000 0.000 0.217 401 A C 2.152 179.717 177.584 -0.033 0.000 1.181 401 A CA 1.008 53.022 52.037 -0.038 0.000 0.623 401 A CB -0.662 18.302 19.000 -0.060 0.000 0.818 401 A HN 0.165 nan 8.150 nan 0.000 0.443 402 L N -0.719 120.476 121.223 -0.048 0.000 2.093 402 L HA -0.138 4.202 4.340 0.000 0.000 0.208 402 L C 2.735 179.628 176.870 0.037 0.000 1.085 402 L CA 1.633 56.465 54.840 -0.013 0.000 0.755 402 L CB -0.859 41.184 42.059 -0.027 0.000 0.904 402 L HN 0.345 nan 8.230 nan 0.000 0.435 403 T N -0.778 113.798 114.554 0.037 0.000 2.737 403 T HA -0.178 4.172 4.350 0.000 0.000 0.265 403 T C 1.721 176.448 174.700 0.046 0.000 1.038 403 T CA 1.300 63.437 62.100 0.061 0.000 1.144 403 T CB -0.164 68.740 68.868 0.061 0.000 0.866 403 T HN 0.361 nan 8.240 nan 0.000 0.434 404 E N 1.408 121.624 120.200 0.028 0.000 2.153 404 E HA -0.108 4.243 4.350 0.000 0.000 0.194 404 E C 2.414 179.029 176.600 0.024 0.000 0.988 404 E CA 1.311 57.724 56.400 0.021 0.000 0.811 404 E CB -0.133 29.574 29.700 0.011 0.000 0.746 404 E HN 0.577 nan 8.360 nan 0.000 0.466 405 S N 0.322 116.039 115.700 0.027 0.000 2.515 405 S HA 0.024 4.494 4.470 0.000 0.000 0.231 405 S C 2.025 176.651 174.600 0.043 0.000 0.987 405 S CA 0.585 58.805 58.200 0.033 0.000 0.936 405 S CB 0.108 63.328 63.200 0.034 0.000 0.766 405 S HN 0.266 nan 8.310 nan 0.000 0.528 406 A N 1.680 124.529 122.820 0.047 0.000 2.015 406 A HA 0.538 4.858 4.320 0.000 0.000 0.219 406 A C 1.427 179.027 177.584 0.027 0.000 1.163 406 A CA 0.663 52.727 52.037 0.044 0.000 0.646 406 A CB -1.200 17.830 19.000 0.050 0.000 0.806 406 A HN 0.925 nan 8.150 nan 0.000 0.448 407 A N 0.129 122.963 122.820 0.024 0.000 2.546 407 A HA 0.163 4.483 4.320 0.000 0.000 0.243 407 A C 0.872 178.464 177.584 0.014 0.000 1.063 407 A CA 0.414 52.461 52.037 0.016 0.000 0.757 407 A CB -0.036 18.973 19.000 0.014 0.000 0.991 407 A HN 0.562 nan 8.150 nan 0.000 0.503 408 E N 1.278 121.483 120.200 0.009 0.000 2.338 408 E HA -0.188 4.162 4.350 0.000 0.000 0.197 408 E C 0.946 177.551 176.600 0.009 0.000 1.007 408 E CA 1.389 57.794 56.400 0.008 0.000 0.849 408 E CB -0.041 29.661 29.700 0.003 0.000 0.774 408 E HN 0.938 nan 8.360 nan 0.000 0.506 409 N N -1.326 117.380 118.700 0.009 0.000 2.230 409 N HA 0.032 4.773 4.740 0.000 0.000 0.202 409 N C -0.493 175.023 175.510 0.010 0.000 1.119 409 N CA -0.173 52.882 53.050 0.008 0.000 0.851 409 N CB 0.832 39.323 38.487 0.006 0.000 0.990 409 N HN -0.191 nan 8.380 nan 0.000 0.497 410 V N 1.061 120.983 119.914 0.013 0.000 2.432 410 V HA 0.125 4.246 4.120 0.000 0.000 0.275 410 V C -0.214 175.890 176.094 0.017 0.000 1.043 410 V CA -0.794 61.514 62.300 0.014 0.000 0.925 410 V CB 0.938 32.771 31.823 0.016 0.000 0.985 410 V HN 0.249 nan 8.190 nan 0.000 0.466 411 D N 3.744 124.153 120.400 0.015 0.000 2.343 411 D HA 0.202 4.842 4.640 0.000 0.000 0.255 411 D C 0.866 177.177 176.300 0.019 0.000 1.187 411 D CA -0.190 53.820 54.000 0.017 0.000 0.875 411 D CB 1.730 42.538 40.800 0.014 0.000 1.136 411 D HN 0.208 nan 8.370 nan 0.000 0.469 412 V N 3.716 123.644 119.914 0.024 0.000 2.295 412 V HA -0.207 3.914 4.120 0.000 0.000 0.246 412 V C 1.698 177.806 176.094 0.024 0.000 1.049 412 V CA 1.626 63.943 62.300 0.028 0.000 1.024 412 V CB -0.496 31.349 31.823 0.037 0.000 0.648 412 V HN 0.663 nan 8.190 nan 0.000 0.447 413 D N 0.340 120.753 120.400 0.022 0.000 2.106 413 D HA -0.221 4.420 4.640 0.000 0.000 0.191 413 D C 2.387 178.698 176.300 0.018 0.000 0.997 413 D CA 1.970 55.982 54.000 0.021 0.000 0.834 413 D CB -0.317 40.494 40.800 0.018 0.000 0.956 413 D HN 0.746 nan 8.370 nan 0.000 0.448 414 Q N 0.100 119.909 119.800 0.015 0.000 2.311 414 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 414 Q C 1.798 177.805 176.000 0.011 0.000 0.954 414 Q CA 0.800 56.610 55.803 0.011 0.000 0.885 414 Q CB 0.010 28.753 28.738 0.009 0.000 0.963 414 Q HN -0.034 nan 8.270 nan 0.000 0.471 415 K N 1.435 121.842 120.400 0.012 0.000 2.057 415 K HA -0.044 4.276 4.320 0.000 0.000 0.206 415 K C 1.900 178.507 176.600 0.011 0.000 1.050 415 K CA 1.125 57.418 56.287 0.010 0.000 0.935 415 K CB -0.441 32.066 32.500 0.011 0.000 0.715 415 K HN 0.117 nan 8.250 nan 0.000 0.439 416 V N 1.537 121.461 119.914 0.017 0.000 2.252 416 V HA -0.285 3.835 4.120 0.000 0.000 0.249 416 V C 2.485 178.600 176.094 0.034 0.000 1.056 416 V CA 2.104 64.421 62.300 0.028 0.000 1.022 416 V CB -0.462 31.382 31.823 0.036 0.000 0.641 416 V HN 0.413 nan 8.190 nan 0.000 0.445 417 K N 0.221 120.636 120.400 0.024 0.000 2.057 417 K HA -0.195 4.125 4.320 0.000 0.000 0.207 417 K C 2.444 179.049 176.600 0.008 0.000 1.049 417 K CA 1.921 58.218 56.287 0.017 0.000 0.931 417 K CB -0.249 32.257 32.500 0.010 0.000 0.714 417 K HN 0.627 nan 8.250 nan 0.000 0.440 418 S N -0.573 115.131 115.700 0.006 0.000 2.428 418 S HA -0.075 4.395 4.470 0.000 0.000 0.230 418 S C 1.882 176.481 174.600 -0.001 0.000 1.014 418 S CA 1.495 59.694 58.200 -0.000 0.000 0.957 418 S CB -0.289 62.911 63.200 -0.001 0.000 0.784 418 S HN 0.229 nan 8.310 nan 0.000 0.499 419 T N 3.296 117.853 114.554 0.005 0.000 2.737 419 T HA -0.138 4.212 4.350 0.000 0.000 0.265 419 T C 2.089 176.800 174.700 0.018 0.000 1.038 419 T CA 1.715 63.818 62.100 0.005 0.000 1.144 419 T CB -0.453 68.414 68.868 -0.001 0.000 0.866 419 T HN 0.822 nan 8.240 nan 0.000 0.434 420 Q N 0.850 120.669 119.800 0.032 0.000 2.291 420 Q HA -0.115 4.226 4.340 0.000 0.000 0.205 420 Q C 1.250 177.225 176.000 -0.042 0.000 0.970 420 Q CA 1.267 57.071 55.803 0.002 0.000 0.876 420 Q CB -0.318 28.427 28.738 0.011 0.000 0.935 420 Q HN 0.344 nan 8.270 nan 0.000 0.455 421 D N 1.213 121.597 120.400 -0.026 0.000 2.144 421 D HA -0.082 4.558 4.640 0.000 0.000 0.200 421 D C 2.071 178.350 176.300 -0.035 0.000 0.978 421 D CA 0.921 54.902 54.000 -0.033 0.000 0.833 421 D CB 0.016 40.803 40.800 -0.022 0.000 0.961 421 D HN 0.103 nan 8.370 nan 0.000 0.470 422 V N 0.924 120.823 119.914 -0.026 0.000 2.427 422 V HA -0.174 3.946 4.120 0.000 0.000 0.248 422 V C 2.330 178.405 176.094 -0.032 0.000 1.051 422 V CA 0.897 63.183 62.300 -0.024 0.000 1.048 422 V CB -0.184 31.631 31.823 -0.014 0.000 0.666 422 V HN 0.197 nan 8.190 nan 0.000 0.456 423 L N -0.153 121.045 121.223 -0.041 0.000 2.093 423 L HA -0.116 4.224 4.340 0.000 0.000 0.208 423 L C 2.324 179.133 176.870 -0.102 0.000 1.085 423 L CA 1.825 56.626 54.840 -0.065 0.000 0.755 423 L CB -1.292 40.719 42.059 -0.081 0.000 0.904 423 L HN 0.333 nan 8.230 nan 0.000 0.435 424 K N -0.839 119.496 120.400 -0.109 0.000 2.097 424 K HA -0.089 4.231 4.320 0.000 0.000 0.206 424 K C 2.158 178.710 176.600 -0.079 0.000 1.049 424 K CA 1.383 57.603 56.287 -0.111 0.000 0.933 424 K CB -0.081 32.358 32.500 -0.102 0.000 0.717 424 K HN 0.154 nan 8.250 nan 0.000 0.442 425 S N 0.360 116.025 115.700 -0.059 0.000 2.423 425 S HA -0.051 4.419 4.470 0.000 0.000 0.231 425 S C 1.141 175.717 174.600 -0.039 0.000 1.014 425 S CA 1.061 59.235 58.200 -0.044 0.000 0.965 425 S CB -0.563 62.617 63.200 -0.033 0.000 0.785 425 S HN 0.311 nan 8.310 nan 0.000 0.495 426 L N 0.000 121.199 121.223 -0.041 0.000 2.949 426 L HA 0.000 4.340 4.340 0.000 0.000 0.249 426 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 426 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 426 L HN 0.000 nan 8.230 nan 0.000 0.502